25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene

C40H29N — CID 163504202

IUPAC25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene
SMILESCc1ccc2c(c1)c1ccc3c(c1n2-c1ccccc1)C(C)(C)c1cc2c4ccccc4c4ccccc4c2cc1-3
InChIInChI=1S/C40H29N/c1-24-17-20-37-35(21-24)31-19-18-30-34-22-32-28-15-9-7-13-26(28)27-14-8-10-16-29(27)33(32)23-36(34)40(2,3)38(30)39(31)41(37)25-11-5-4-6-12-25/h4-23H,1-3H3
InChIKeyCXEXIQNRXIRXOJ-UHFFFAOYSA-N
MW523.68 g/mol
LogP10.86
Rot. Bonds1

About 25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene

25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene (PubChem CID 163504202) has the molecular formula C40H29N and a molecular weight of 523.68 g/mol. Its IUPAC name is 25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene.

Molecular Properties

Compound Name25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene
PubChem CID163504202
Molecular FormulaC40H29N
Molecular Weight523.68 g/mol
Exact Mass523.23
IUPAC Name25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene
SMILESCc1ccc2c(c1)c1ccc3c(c1n2-c1ccccc1)C(C)(C)c1cc2c4ccccc4c4ccccc4c2cc1-3
InChIInChI=1S/C40H29N/c1-24-17-20-37-35(21-24)31-19-18-30-34-22-32-28-15-9-7-13-26(28)27-14-8-10-16-29(27)33(32)23-36(34)40(2,3)38(30)39(31)41(37)25-11-5-4-6-12-25/h4-23H,1-3H3
InChIKeyCXEXIQNRXIRXOJ-UHFFFAOYSA-N
XLogP10.86
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene with MolForge

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Related Compounds

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12,12-dimethyl-2,8-diphenyl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]carbazole
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3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene
CID 158951591

Frequently Asked Questions

What is the IUPAC name of 25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene?
The IUPAC name of 25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene (CID 163504202) is 25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene.
What is the SMILES notation for 25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene?
The canonical SMILES for 25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene is Cc1ccc2c(c1)c1ccc3c(c1n2-c1ccccc1)C(C)(C)c1cc2c4ccccc4c4ccccc4c2cc1-3.
What is the InChIKey of 25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene?
The InChIKey is CXEXIQNRXIRXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N/c1-24-17-20-37-35(21-24)31-19-18-30-34-22-32-28-15-9-7-13-26(28)27-14-8-10-16-29(27)33(32)23-36(34)40(2,3)38(30)39(31)41(37)25-11-5-4-6-12-25/h4-23H,1-3H3.
What are the key properties of 25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene?
25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene has a molecular weight of 523.68 g/mol, XLogP of 10.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 25,32,32-trimethyl-29-phenyl-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene is sourced from PubChem (CID 163504202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).