4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene

C39H25N3 — CID 90223300

IUPAC4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
SMILESc1ccc(-c2cnc(-n3c4ccccc4c4c5c(ccc6ccn(-c7ccccc7)c65)ccc43)c3ccccc23)cc1
InChIInChI=1S/C39H25N3/c1-3-11-26(12-4-1)33-25-40-39(31-16-8-7-15-30(31)33)42-34-18-10-9-17-32(34)37-35(42)22-21-27-19-20-28-23-24-41(38(28)36(27)37)29-13-5-2-6-14-29/h1-25H
InChIKeyYJWRELLJEZDCQY-UHFFFAOYSA-N
MW535.65 g/mol
LogP10.10
Rot. Bonds3

About 4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene

4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene (PubChem CID 90223300) has the molecular formula C39H25N3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
PubChem CID90223300
Molecular FormulaC39H25N3
Molecular Weight535.65 g/mol
Exact Mass535.20
IUPAC Name4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
SMILESc1ccc(-c2cnc(-n3c4ccccc4c4c5c(ccc6ccn(-c7ccccc7)c65)ccc43)c3ccccc23)cc1
InChIInChI=1S/C39H25N3/c1-3-11-26(12-4-1)33-25-40-39(31-16-8-7-15-30(31)33)42-34-18-10-9-17-32(34)37-35(42)22-21-27-19-20-28-23-24-41(38(28)36(27)37)29-13-5-2-6-14-29/h1-25H
InChIKeyYJWRELLJEZDCQY-UHFFFAOYSA-N
XLogP10.10
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene with MolForge

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Related Compounds

14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 90222950
1-phenyl-6-[4-(4-phenylnaphthalen-1-yl)quinazolin-2-yl]pyrrolo[3,2-c]carbazole
CID 118317377
14-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;ethane
CID 144645080
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-14-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 90223028
14-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 90222961
14-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 90222949
14-(3-phenoxyphenyl)-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 90222968
6-phenyl-1-(5-phenyl-2-pyridinyl)pyrrolo[3,2-c]carbazole
CID 135264353
6-phenyl-1-(2-pyridin-3-ylpyrimidin-5-yl)pyrrolo[3,2-c]carbazole
CID 123895794
14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene
CID 144645198
1-phenyl-6-(4-pyrido[4,3-d]pyrimidin-2-ylphenyl)pyrrolo[3,2-c]carbazole
CID 118317381
6-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-1-phenylpyrrolo[3,2-c]carbazole
CID 118317393

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?
The IUPAC name of 4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene (CID 90223300) is 4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene.
What is the SMILES notation for 4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?
The canonical SMILES for 4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene is c1ccc(-c2cnc(-n3c4ccccc4c4c5c(ccc6ccn(-c7ccccc7)c65)ccc43)c3ccccc23)cc1.
What is the InChIKey of 4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?
The InChIKey is YJWRELLJEZDCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3/c1-3-11-26(12-4-1)33-25-40-39(31-16-8-7-15-30(31)33)42-34-18-10-9-17-32(34)37-35(42)22-21-27-19-20-28-23-24-41(38(28)36(27)37)29-13-5-2-6-14-29/h1-25H.
What are the key properties of 4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?
4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene has a molecular weight of 535.65 g/mol, XLogP of 10.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-14-(4-phenylisoquinolin-1-yl)-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene is sourced from PubChem (CID 90223300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).