4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile

C51H33N5 — CID 175623060

IUPAC4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc3ccccc3c2)nc(-c2ccccc2)nc1-c1ccc2c(c1)c1c3c4ccccc4n(C4C=CC=CC4)c3ccc1n2-c1ccccc1
InChIInChI=1S/C51H33N5/c52-32-42-49(36-25-24-33-14-10-11-17-35(33)30-36)53-51(34-15-4-1-5-16-34)54-50(42)37-26-27-44-41(31-37)48-46(56(44)39-20-8-3-9-21-39)29-28-45-47(48)40-22-12-13-23-43(40)55(45)38-18-6-2-7-19-38/h1-18,20-31,38H,19H2
InChIKeyBGSADSWVSAHJMQ-UHFFFAOYSA-N
MW715.86 g/mol
LogP12.76
Rot. Bonds5

About 4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile

4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile (PubChem CID 175623060) has the molecular formula C51H33N5 and a molecular weight of 715.86 g/mol. Its IUPAC name is 4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile
PubChem CID175623060
Molecular FormulaC51H33N5
Molecular Weight715.86 g/mol
Exact Mass715.27
IUPAC Name4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc3ccccc3c2)nc(-c2ccccc2)nc1-c1ccc2c(c1)c1c3c4ccccc4n(C4C=CC=CC4)c3ccc1n2-c1ccccc1
InChIInChI=1S/C51H33N5/c52-32-42-49(36-25-24-33-14-10-11-17-35(33)30-36)53-51(34-15-4-1-5-16-34)54-50(42)37-26-27-44-41(31-37)48-46(56(44)39-20-8-3-9-21-39)29-28-45-47(48)40-22-12-13-23-43(40)55(45)38-18-6-2-7-19-38/h1-18,20-31,38H,19H2
InChIKeyBGSADSWVSAHJMQ-UHFFFAOYSA-N
XLogP12.76
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.86
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-(9,14-diphenyl-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-nonaen-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile
CID 171745781
2-(9,14-diphenyl-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-nonaen-5-yl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163668762
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 88529559
4-(5,12-diphenylindolo[3,2-c]carbazol-9-yl)-2,6-diphenylpyrimidine-5-carbonitrile
CID 163455194
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile
CID 171745775
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
12-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 156557968
4-chloro-9-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-14-(9-phenylcarbazol-3-yl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
CID 172603873
12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole
CID 163698771
4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile
CID 171745771
7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(7-naphthalen-2-ylnaphthalen-2-yl)benzo[c]carbazole
CID 130350827

Frequently Asked Questions

What is the IUPAC name of 4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile (CID 175623060) is 4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccc3ccccc3c2)nc(-c2ccccc2)nc1-c1ccc2c(c1)c1c3c4ccccc4n(C4C=CC=CC4)c3ccc1n2-c1ccccc1.
What is the InChIKey of 4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile?
The InChIKey is BGSADSWVSAHJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5/c52-32-42-49(36-25-24-33-14-10-11-17-35(33)30-36)53-51(34-15-4-1-5-16-34)54-50(42)37-26-27-44-41(31-37)48-46(56(44)39-20-8-3-9-21-39)29-28-45-47(48)40-22-12-13-23-43(40)55(45)38-18-6-2-7-19-38/h1-18,20-31,38H,19H2.
What are the key properties of 4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile?
4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile has a molecular weight of 715.86 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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-nonaen-5-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 175623060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).