9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene

C38H27NO — CID 118133861

IUPAC9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene
SMILESCc1cc(C)cc(-n2c3cc(C)ccc3c3c4ccc5cc6c7cc(C)ccc7oc6c6ccc(cc32)c4c56)c1
InChIInChI=1S/C38H27NO/c1-20-6-12-34-30(16-20)31-18-24-7-10-28-35-25(8-11-29(36(24)35)38(31)40-34)19-33-37(28)27-9-5-21(2)17-32(27)39(33)26-14-22(3)13-23(4)15-26/h5-19H,1-4H3
InChIKeyUSOZRLQPPHRLGU-UHFFFAOYSA-N
MW513.64 g/mol
LogP10.81
Rot. Bonds1

About 9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene

9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene (PubChem CID 118133861) has the molecular formula C38H27NO and a molecular weight of 513.64 g/mol. Its IUPAC name is 9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene.

Molecular Properties

Compound Name9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene
PubChem CID118133861
Molecular FormulaC38H27NO
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC Name9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene
SMILESCc1cc(C)cc(-n2c3cc(C)ccc3c3c4ccc5cc6c7cc(C)ccc7oc6c6ccc(cc32)c4c56)c1
InChIInChI=1S/C38H27NO/c1-20-6-12-34-30(16-20)31-18-24-7-10-28-35-25(8-11-29(36(24)35)38(31)40-34)19-33-37(28)27-9-5-21(2)17-32(27)39(33)26-14-22(3)13-23(4)15-26/h5-19H,1-4H3
InChIKeyUSOZRLQPPHRLGU-UHFFFAOYSA-N
XLogP10.81
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene with MolForge

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Related Compounds

9-(3,5-dimethylphenyl)-3,6-dimethylcarbazole
CID 138699297
18-methyl-22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 145261486
9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole
CID 126500907
5,20-ditert-butyl-9,24-bis(3,5-dimethylphenyl)-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
CID 118133910
7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
CID 118133911
6-dibenzofuran-4-yl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 145347631
2-methyl-6-naphtho[2,1-b][1]benzofuran-10-yl-9-phenylcarbazole
CID 145358192
6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine
CID 161451734
bis(9-(3,5-dimethylphenyl)carbazole);7-N,7-N,19-N,19-N-tetramethyl-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine
CID 157060466
9-(4-methoxyphenyl)-23-(4-methylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
CID 89308904
1,3-dimethyl-5-(3-methylphenyl)benzene;3,6-dimethyl-9-(4-methylphenyl)carbazole;2-(3,5-dimethylphenyl)-8-methyldibenzofuran;1-methyl-3,5-bis(3-methylphenyl)benzene;2-methyl-8-[3-methyl-5-(8-methyldibenzofuran-2-yl)phenyl]dibenzofuran
CID 160797510
2-[(2-carbazol-9-yldibenzofuran-4-yl)methyl]-9-(8-methyldibenzofuran-4-yl)carbazole
CID 130359021

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene?
The IUPAC name of 9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene (CID 118133861) is 9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene.
What is the SMILES notation for 9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene?
The canonical SMILES for 9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene is Cc1cc(C)cc(-n2c3cc(C)ccc3c3c4ccc5cc6c7cc(C)ccc7oc6c6ccc(cc32)c4c56)c1.
What is the InChIKey of 9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene?
The InChIKey is USOZRLQPPHRLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27NO/c1-20-6-12-34-30(16-20)31-18-24-7-10-28-35-25(8-11-29(36(24)35)38(31)40-34)19-33-37(28)27-9-5-21(2)17-32(27)39(33)26-14-22(3)13-23(4)15-26/h5-19H,1-4H3.
What are the key properties of 9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene?
9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene has a molecular weight of 513.64 g/mol, XLogP of 10.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene is sourced from PubChem (CID 118133861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).