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

C47H29N5 — CID 163668762

IUPAC2-(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
SMILESN#Cc1c(-c2ccccc2)nc(-c2ccc3c(c2)c2c4c5ccccc5n(-c5ccccc5)c4ccc2n3-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C47H29N5/c48-30-38-45(31-15-5-1-6-16-31)49-47(50-46(38)32-17-7-2-8-18-32)33-25-26-40-37(29-33)44-42(52(40)35-21-11-4-12-22-35)28-27-41-43(44)36-23-13-14-24-39(36)51(41)34-19-9-3-10-20-34/h1-29H
InChIKeyZVLPXGUMKQUUDI-UHFFFAOYSA-N
MW663.78 g/mol
LogP11.54
Rot. Bonds5

About 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

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 (PubChem CID 163668762) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID163668762
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name2-(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
SMILESN#Cc1c(-c2ccccc2)nc(-c2ccc3c(c2)c2c4c5ccccc5n(-c5ccccc5)c4ccc2n3-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C47H29N5/c48-30-38-45(31-15-5-1-6-16-31)49-47(50-46(38)32-17-7-2-8-18-32)33-25-26-40-37(29-33)44-42(52(40)35-21-11-4-12-22-35)28-27-41-43(44)36-23-13-14-24-39(36)51(41)34-19-9-3-10-20-34/h1-29H
InChIKeyZVLPXGUMKQUUDI-UHFFFAOYSA-N
XLogP11.54
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-(5,12-diphenylindolo[3,2-c]carbazol-9-yl)-2,6-diphenylpyrimidine-5-carbonitrile
CID 163455194
2-(11,12-diphenylindolo[2,3-a]carbazol-2-yl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163602679
2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163600124
5-(5-cyano-2,6-diphenylpyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 170253873
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
4-[3-cyano-4-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163596205
2-[4-(5-dibenzofuran-2-yl-14-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-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155159224
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,9-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-nonaene
CID 155153308
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-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-nonaene
CID 139481059
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
4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile
CID 163478634
2-(5,12-diphenylindolo[3,2-c]carbazol-6-yl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163524007

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(-c2ccccc2)nc(-c2ccc3c(c2)c2c4c5ccccc5n(-c5ccccc5)c4ccc2n3-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZVLPXGUMKQUUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c48-30-38-45(31-15-5-1-6-16-31)49-47(50-46(38)32-17-7-2-8-18-32)33-25-26-40-37(29-33)44-42(52(40)35-21-11-4-12-22-35)28-27-41-43(44)36-23-13-14-24-39(36)51(41)34-19-9-3-10-20-34/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 663.78 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163668762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).