14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene

C50H42N2 — CID 174290081

IUPAC14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene
SMILESC1=CC2=CC(n3c4c(c5c6c7c(n(-c8ccc(-c9cccc%10ccccc9%10)cc8)c6ccc53)CC(c3ccccc3)C=C7)CCCC4)=CCC2CC1
InChIInChI=1S/C50H42N2/c1-2-11-33(12-3-1)38-24-28-44-48(32-38)51(39-25-22-36(23-26-39)42-19-10-16-35-14-6-7-17-41(35)42)46-29-30-47-49(50(44)46)43-18-8-9-20-45(43)52(47)40-27-21-34-13-4-5-15-37(34)31-40/h1-3,5-7,10-12,14-17,19,22-31,34,38H,4,8-9,13,18,20-21,32H2
InChIKeyJJEMTNAUFJSOQK-UHFFFAOYSA-N
MW670.90 g/mol
LogP12.77
Rot. Bonds4

About 14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene

14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene (PubChem CID 174290081) has the molecular formula C50H42N2 and a molecular weight of 670.90 g/mol. Its IUPAC name is 14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene.

Molecular Properties

Compound Name14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene
PubChem CID174290081
Molecular FormulaC50H42N2
Molecular Weight670.90 g/mol
Exact Mass670.33
IUPAC Name14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene
SMILESC1=CC2=CC(n3c4c(c5c6c7c(n(-c8ccc(-c9cccc%10ccccc9%10)cc8)c6ccc53)CC(c3ccccc3)C=C7)CCCC4)=CCC2CC1
InChIInChI=1S/C50H42N2/c1-2-11-33(12-3-1)38-24-28-44-48(32-38)51(39-25-22-36(23-26-39)42-19-10-16-35-14-6-7-17-41(35)42)46-29-30-47-49(50(44)46)43-18-8-9-20-45(43)52(47)40-27-21-34-13-4-5-15-37(34)31-40/h1-3,5-7,10-12,14-17,19,22-31,34,38H,4,8-9,13,18,20-21,32H2
InChIKeyJJEMTNAUFJSOQK-UHFFFAOYSA-N
XLogP12.77
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene with MolForge

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Related Compounds

ethane;6-[(2Z,4E)-6-methylidene-1-phenyl-7,8-dihydro-1-benzazocin-4-yl]-2-(4-naphthalen-1-ylphenyl)-9-phenyl-1,2-dihydrocarbazole
CID 145264887
12-[4-[2-cyclohex-3-en-1-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-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
CID 146360531
9-(4-naphthalen-1-ylphenyl)-5-phenyl-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 139312614
5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole
CID 163976938
N-[4-[4-(3-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 146568181
3-[9-[4-[3-ethenyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-9-phenyl-1,2-dihydrocarbazole
CID 170180574
14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene
CID 90055350
2-[(2R)-9-phenyl-1,2-dihydrocarbazol-2-yl]-9-(4-phenylphenyl)carbazole
CID 118189717
N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenyl-7,8-dihydrocarbazol-4-yl)phenyl]naphthalen-1-amine
CID 167195728
9-cyclohexyl-15-(4-phenylcyclohexa-1,5-dien-1-yl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17-nonaene
CID 174299395
12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-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
CID 145212148
N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-2-[3-(9-phenyl-7,8-dihydrocarbazol-4-yl)phenyl]aniline
CID 167195042

Frequently Asked Questions

What is the IUPAC name of 14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene?
The IUPAC name of 14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene (CID 174290081) is 14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene.
What is the SMILES notation for 14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene?
The canonical SMILES for 14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene is C1=CC2=CC(n3c4c(c5c6c7c(n(-c8ccc(-c9cccc%10ccccc9%10)cc8)c6ccc53)CC(c3ccccc3)C=C7)CCCC4)=CCC2CC1.
What is the InChIKey of 14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene?
The InChIKey is JJEMTNAUFJSOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N2/c1-2-11-33(12-3-1)38-24-28-44-48(32-38)51(39-25-22-36(23-26-39)42-19-10-16-35-14-6-7-17-41(35)42)46-29-30-47-49(50(44)46)43-18-8-9-20-45(43)52(47)40-27-21-34-13-4-5-15-37(34)31-40/h1-3,5-7,10-12,14-17,19,22-31,34,38H,4,8-9,13,18,20-21,32H2.
What are the key properties of 14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene?
14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene has a molecular weight of 670.90 g/mol, XLogP of 12.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene is sourced from PubChem (CID 174290081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).