22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C27H19N — CID 159131557

IUPAC22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESc1ccc(-n2c3c(c4ccccc42)-c2ccccc2Cc2ccccc2-3)cc1
InChIInChI=1S/C27H19N/c1-2-12-21(13-3-1)28-25-17-9-8-16-24(25)26-22-14-6-4-10-19(22)18-20-11-5-7-15-23(20)27(26)28/h1-17H,18H2
InChIKeyVLQIXUWFECVUOH-UHFFFAOYSA-N
MW357.46 g/mol
LogP6.87
Rot. Bonds1

About 22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 159131557) has the molecular formula C27H19N and a molecular weight of 357.46 g/mol. Its IUPAC name is 22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

Compound Name22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
PubChem CID159131557
Molecular FormulaC27H19N
Molecular Weight357.46 g/mol
Exact Mass357.15
IUPAC Name22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESc1ccc(-n2c3c(c4ccccc42)-c2ccccc2Cc2ccccc2-3)cc1
InChIInChI=1S/C27H19N/c1-2-12-21(13-3-1)28-25-17-9-8-16-24(25)26-22-14-6-4-10-19(22)18-20-11-5-7-15-23(20)27(26)28/h1-17H,18H2
InChIKeyVLQIXUWFECVUOH-UHFFFAOYSA-N
XLogP6.87
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122434437
12,27-di(carbazol-9-yl)-15,24-diphenyl-15,24-diazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.025,30]triaconta-1(23),2,4,6,8(16),9(14),10,12,17,19,21,25(30),26,28-tetradecaene
CID 145241488
3-(9H-fluoren-4-yl)-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 130230877
3-[9-[2-(9H-fluoren-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 126753267
4-(9-phenylcarbazol-3-yl)-9H-fluoren-2-amine
CID 175863693
8-[3-(6H-indeno[2,1-b]indol-5-yl)phenyl]-5-phenyl-6H-indeno[2,1-b]indole
CID 144751534
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
2-[9-(9H-fluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 121241600
12-(4-methylphenyl)-7H-indeno[1,2-a]carbazole
CID 159826504
9-(4-phenylphenyl)-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3,5,7,11,13,15(19),16-nonaene
CID 129208210
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
bis(5-phenyl-9,10-dihydroindeno[1,2-b]indol-9-ide);zirconium(4+);dichloride
CID 87876185

Frequently Asked Questions

What is the IUPAC name of 22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The IUPAC name of 22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 159131557) is 22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.
What is the SMILES notation for 22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The canonical SMILES for 22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is c1ccc(-n2c3c(c4ccccc42)-c2ccccc2Cc2ccccc2-3)cc1.
What is the InChIKey of 22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The InChIKey is VLQIXUWFECVUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N/c1-2-12-21(13-3-1)28-25-17-9-8-16-24(25)26-22-14-6-4-10-19(22)18-20-11-5-7-15-23(20)27(26)28/h1-17H,18H2.
What are the key properties of 22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 357.46 g/mol, XLogP of 6.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 159131557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).