12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene

C76H45N13O4S+6 — CID 157468537

IUPAC12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene
SMILESCc1cc2n(n1)C13c4c(ccc5c6c[n+](C)cc6c6cccn1c6c45)Oc1cccc-2[n+]13.Cc1cc2n(n1)C13c4c(ccc5c6cocc6c6ccc[n+]1c6c45)Oc1cccc-2[n+]13.Cc1cc2n(n1)C13c4c(ccc5c6cscc6c6ccc[n+]1c6c45)Oc1cccc-2[n+]13
InChIInChI=1S/C26H17N5O.C25H14N4O2.C25H14N4OS/c1-14-11-20-19-6-3-7-22-30(19)26(31(20)27-14)24-21(32-22)9-8-15-17-12-28(2)13-18(17)16-5-4-10-29(26)25(16)23(15)24;1-13-10-19-18-5-2-6-21-28(18)25(29(19)26-13)23-20(31-21)8-7-14-16-11-30-12-17(16)15-4-3-9-27(25)24(15)22(14)23;1-13-10-19-18-5-2-6-21-28(18)25(29(19)26-13)23-20(30-21)8-7-14-16-11-31-12-17(16)15-4-3-9-27(25)24(15)22(14)23/h3-13H,1-2H3;2*2-12H,1H3/q3*+2
InChIKeyZUYWJOVYHKPSOX-UHFFFAOYSA-N
MW1236.35 g/mol
LogP12.14
Rot. Bonds

About 12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene

12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene (PubChem CID 157468537) has the molecular formula C76H45N13O4S+6 and a molecular weight of 1236.35 g/mol. Its IUPAC name is 12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene.

Molecular Properties

Compound Name12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene
PubChem CID157468537
Molecular FormulaC76H45N13O4S+6
Molecular Weight1236.35 g/mol
Exact Mass1235.34
IUPAC Name12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene
SMILESCc1cc2n(n1)C13c4c(ccc5c6c[n+](C)cc6c6cccn1c6c45)Oc1cccc-2[n+]13.Cc1cc2n(n1)C13c4c(ccc5c6cocc6c6ccc[n+]1c6c45)Oc1cccc-2[n+]13.Cc1cc2n(n1)C13c4c(ccc5c6cscc6c6ccc[n+]1c6c45)Oc1cccc-2[n+]13
InChIInChI=1S/C26H17N5O.C25H14N4O2.C25H14N4OS/c1-14-11-20-19-6-3-7-22-30(19)26(31(20)27-14)24-21(32-22)9-8-15-17-12-28(2)13-18(17)16-5-4-10-29(26)25(16)23(15)24;1-13-10-19-18-5-2-6-21-28(18)25(29(19)26-13)23-20(31-21)8-7-14-16-11-30-12-17(16)15-4-3-9-27(25)24(15)22(14)23;1-13-10-19-18-5-2-6-21-28(18)25(29(19)26-13)23-20(30-21)8-7-14-16-11-31-12-17(16)15-4-3-9-27(25)24(15)22(14)23/h3-13H,1-2H3;2*2-12H,1H3/q3*+2
InChIKeyZUYWJOVYHKPSOX-UHFFFAOYSA-N
XLogP12.14
TPSA122.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.35
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene with MolForge

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Related Compounds

15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzofuran-2-yl-20-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;4-(19-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)-N,N-diphenylaniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
CID 157258443
CID 157304164
CID 157304164
CID 160697263
CID 160697263
CID 162050023
CID 162050023
CID 59359282
CID 59359282
CID 59359456
CID 59359456
CID 157118896
CID 157118896
CID 157174322
CID 157174322
CID 157218456
CID 157218456
CID 157280509
CID 157280509
13,19-Dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene;13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-13-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,5,7,9,11,14,16,20,22,24(31),25,27,29-tetradecaene
CID 157290151
CID 157446811
CID 157446811

Frequently Asked Questions

What is the IUPAC name of 12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene?
The IUPAC name of 12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene (CID 157468537) is 12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene.
What is the SMILES notation for 12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene?
The canonical SMILES for 12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene is Cc1cc2n(n1)C13c4c(ccc5c6c[n+](C)cc6c6cccn1c6c45)Oc1cccc-2[n+]13.Cc1cc2n(n1)C13c4c(ccc5c6cocc6c6ccc[n+]1c6c45)Oc1cccc-2[n+]13.Cc1cc2n(n1)C13c4c(ccc5c6cscc6c6ccc[n+]1c6c45)Oc1cccc-2[n+]13.
What is the InChIKey of 12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene?
The InChIKey is ZUYWJOVYHKPSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5O.C25H14N4O2.C25H14N4OS/c1-14-11-20-19-6-3-7-22-30(19)26(31(20)27-14)24-21(32-22)9-8-15-17-12-28(2)13-18(17)16-5-4-10-29(26)25(16)23(15)24;1-13-10-19-18-5-2-6-21-28(18)25(29(19)26-13)23-20(31-21)8-7-14-16-11-30-12-17(16)15-4-3-9-27(25)24(15)22(14)23;1-13-10-19-18-5-2-6-21-28(18)25(29(19)26-13)23-20(30-21)8-7-14-16-11-31-12-17(16)15-4-3-9-27(25)24(15)22(14)23/h3-13H,1-2H3;2*2-12H,1H3/q3*+2.
What are the key properties of 12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene?
12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene has a molecular weight of 1236.35 g/mol, XLogP of 12.14, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12,27-dimethyl-19-oxa-5,28,29-triaza-12,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3,6,8,10,12,14,16,20,22,24(30),25,27-tridecaene;27-methyl-12,19-dioxa-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene;27-methyl-19-oxa-12-thia-28,29-diaza-5,30-diazonianonacyclo[18.9.1.01,5.02,18.03,15.04,9.010,14.024,30.025,29]triaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(30),25,27-tridecaene is sourced from PubChem (CID 157468537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).