34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene

C31H18N2OS — CID 140956520

IUPAC34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene
SMILESC1=CC2Sc3ccc4c(c3C2C=C1)c1c(ccc2c3ccccc3oc21)c1nc2ccccc2n41
InChIInChI=1S/C31H18N2OS/c1-5-11-24-17(7-1)18-13-14-20-28(30(18)34-24)29-23(33-22-10-4-3-9-21(22)32-31(20)33)15-16-26-27(29)19-8-2-6-12-25(19)35-26/h1-16,19,25H
InChIKeyAIMJHDKBZFNGOE-UHFFFAOYSA-N
MW466.57 g/mol
LogP8.38
Rot. Bonds

About 34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene

34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene (PubChem CID 140956520) has the molecular formula C31H18N2OS and a molecular weight of 466.57 g/mol. Its IUPAC name is 34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene.

Molecular Properties

Compound Name34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene
PubChem CID140956520
Molecular FormulaC31H18N2OS
Molecular Weight466.57 g/mol
Exact Mass466.11
IUPAC Name34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene
SMILESC1=CC2Sc3ccc4c(c3C2C=C1)c1c(ccc2c3ccccc3oc21)c1nc2ccccc2n41
InChIInChI=1S/C31H18N2OS/c1-5-11-24-17(7-1)18-13-14-20-28(30(18)34-24)29-23(33-22-10-4-3-9-21(22)32-31(20)33)15-16-26-27(29)19-8-2-6-12-25(19)35-26/h1-16,19,25H
InChIKeyAIMJHDKBZFNGOE-UHFFFAOYSA-N
XLogP8.38
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene with MolForge

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Related Compounds

4-oxa-34-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(35),28,30,32-hexadecaene
CID 140956736
19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene
CID 163637513
4-oxa-33-thia-16,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,15,17,19,21,25,27,29,31,34-hexadecaene
CID 140956443
11-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 138651043
9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
CID 129128192
4-oxa-32-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),26,28,30,34-hexadecaene;10-oxa-32-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25(33),26,28,30,34-hexadecaene;10-oxa-33-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 159496435
6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 146513016
26-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(28),2,4,6,8,11,13,15,17,19(27),20,22,24-tridecaene;27-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene;34-oxa-4-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(35),28,30,32-hexadecaene;34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27(35),28,30,32-hexadecaene
CID 160966699
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
CID 134336257
11-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 138651195
30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene
CID 139435876
5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
CID 129128173

Frequently Asked Questions

What is the IUPAC name of 34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene?
The IUPAC name of 34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene (CID 140956520) is 34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene.
What is the SMILES notation for 34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene?
The canonical SMILES for 34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene is C1=CC2Sc3ccc4c(c3C2C=C1)c1c(ccc2c3ccccc3oc21)c1nc2ccccc2n41.
What is the InChIKey of 34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene?
The InChIKey is AIMJHDKBZFNGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2OS/c1-5-11-24-17(7-1)18-13-14-20-28(30(18)34-24)29-23(33-22-10-4-3-9-21(22)32-31(20)33)15-16-26-27(29)19-8-2-6-12-25(19)35-26/h1-16,19,25H.
What are the key properties of 34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene?
34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene has a molecular weight of 466.57 g/mol, XLogP of 8.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene is sourced from PubChem (CID 140956520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).