15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene

C33H21N — CID 157214685

IUPAC15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
SMILESc1ccc(-n2c3cc4c(cc3c3c5ccccc5c5ccccc5c32)-c2ccccc2C4)cc1
InChIInChI=1S/C33H21N/c1-2-11-23(12-3-1)34-31-19-22-18-21-10-4-5-13-24(21)29(22)20-30(31)32-27-16-8-6-14-25(27)26-15-7-9-17-28(26)33(32)34/h1-17,19-20H,18H2
InChIKeyYONKTHDQQLBWSR-UHFFFAOYSA-N
MW431.54 g/mol
LogP8.66
Rot. Bonds1

About 15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene

15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene (PubChem CID 157214685) has the molecular formula C33H21N and a molecular weight of 431.54 g/mol. Its IUPAC name is 15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
PubChem CID157214685
Molecular FormulaC33H21N
Molecular Weight431.54 g/mol
Exact Mass431.17
IUPAC Name15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
SMILESc1ccc(-n2c3cc4c(cc3c3c5ccccc5c5ccccc5c32)-c2ccccc2C4)cc1
InChIInChI=1S/C33H21N/c1-2-11-23(12-3-1)34-31-19-22-18-21-10-4-5-13-24(21)29(22)20-30(31)32-27-16-8-6-14-25(27)26-15-7-9-17-28(26)33(32)34/h1-17,19-20H,18H2
InChIKeyYONKTHDQQLBWSR-UHFFFAOYSA-N
XLogP8.66
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

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5-phenyl-5-azanonacyclo[25.11.0.02,14.04,12.06,11.015,20.021,26.029,37.030,35]octatriaconta-1(27),2(14),3,6,8,10,12,15,17,19,21,23,25,28,30,32,34,37-octadecaene
CID 118655949
17-(9H-fluoren-2-yl)-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 144919805
27,27-dimethyl-23-phenyl-23-azanonacyclo[20.14.0.02,15.03,8.09,14.016,21.024,36.026,34.028,33]hexatriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,24,26(34),28,30,32,35-heptadecaene
CID 146982725
5-[7-(9H-fluoren-3-yl)-9H-fluoren-1-yl]-12-phenylindolo[3,2-c]carbazole
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10-tert-butyl-5-phenyl-7H-indeno[2,1-b]carbazole
CID 58489669
9-[7-(9H-fluoren-2-yl)-9H-fluoren-2-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170285115
ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene
CID 160763232
1-azanonacyclo[17.14.1.02,14.04,12.05,10.015,34.021,33.023,31.024,29]tetratriaconta-2(14),3,5,7,9,12,15,17,19(34),21,23(31),24,26,28,32-pentadecaene
CID 167594135
10-phenyl-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene
CID 160906088
15-(4-carbazol-9-ylphenyl)-11,11-dimethyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,25,27-tridecaene
CID 163787935

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?
The IUPAC name of 15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene (CID 157214685) is 15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene is c1ccc(-n2c3cc4c(cc3c3c5ccccc5c5ccccc5c32)-c2ccccc2C4)cc1.
What is the InChIKey of 15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?
The InChIKey is YONKTHDQQLBWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N/c1-2-11-23(12-3-1)34-31-19-22-18-21-10-4-5-13-24(21)29(22)20-30(31)32-27-16-8-6-14-25(27)26-15-7-9-17-28(26)33(32)34/h1-17,19-20H,18H2.
What are the key properties of 15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?
15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene has a molecular weight of 431.54 g/mol, XLogP of 8.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 157214685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).