12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C27H19N — CID 158312111

IUPAC12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc(Cn2c3cc4ccccc4cc3c3c4ccccc4ccc32)cc1
InChIInChI=1S/C27H19N/c1-2-8-19(9-3-1)18-28-25-15-14-20-10-6-7-13-23(20)27(25)24-16-21-11-4-5-12-22(21)17-26(24)28/h1-17H,18H2
InChIKeyAPXPGXCPOKRROT-UHFFFAOYSA-N
MW357.46 g/mol
LogP7.15
Rot. Bonds2

About 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 158312111) has the molecular formula C27H19N and a molecular weight of 357.46 g/mol. Its IUPAC name is 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID158312111
Molecular FormulaC27H19N
Molecular Weight357.46 g/mol
Exact Mass357.15
IUPAC Name12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc(Cn2c3cc4ccccc4cc3c3c4ccccc4ccc32)cc1
InChIInChI=1S/C27H19N/c1-2-8-19(9-3-1)18-28-25-15-14-20-10-6-7-13-23(20)27(25)24-16-21-11-4-5-12-22(21)17-26(24)28/h1-17H,18H2
InChIKeyAPXPGXCPOKRROT-UHFFFAOYSA-N
XLogP7.15
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene with MolForge

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Related Compounds

12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane
CID 161201502
N-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-ylmethyl)-N-ethylethanamine
CID 157263178
7-[[3-[N-methyl-4-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]anilino]phenyl]methyl]-N-phenyl-N-(4-phenylphenyl)benzo[c]carbazol-10-amine
CID 126651547
7-[[3-[N-methyl-4-[4-[5-(3-phenylphenyl)benzo[b]carbazol-2-yl]phenyl]anilino]phenyl]methyl]-N-phenyl-N-(3-phenylphenyl)benzo[c]carbazol-10-amine
CID 126651817
9-benzyl-6-fluorocarbazol-4-ol
CID 18671696
11-benzyl-7-bromobenzo[a]carbazole
CID 177087123
12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166831992
9-benzyl-3-chlorocarbazol-4-ol
CID 18671656
9-benzyl-2-bromocarbazole
CID 123133636
10,12-diethyl-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;10,12-diethyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12,14-diethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 159881738
7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole
CID 145419269
12-[4-[4-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166915621

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 158312111) is 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc(Cn2c3cc4ccccc4cc3c3c4ccccc4ccc32)cc1.
What is the InChIKey of 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is APXPGXCPOKRROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N/c1-2-8-19(9-3-1)18-28-25-15-14-20-10-6-7-13-23(20)27(25)24-16-21-11-4-5-12-22(21)17-26(24)28/h1-17H,18H2.
What are the key properties of 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 357.46 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 158312111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).