2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

C56H39N5 — CID 163823475

IUPAC2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2cc3c4ccccc4n(-c4cc(-c5ccccc5)cc(-c5nc(-c6ccccc6)c(C#N)c(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C56H39N5/c1-56(2)47-28-16-18-30-50(47)60(42-25-13-6-14-26-42)52-34-45-44-27-15-17-29-49(44)61(51(45)35-48(52)56)43-32-40(37-19-7-3-8-20-37)31-41(33-43)55-58-53(38-21-9-4-10-22-38)46(36-57)54(59-55)39-23-11-5-12-24-39/h3-35H,1-2H3
InChIKeyBRMWLNBQVMPJIJ-UHFFFAOYSA-N
MW781.96 g/mol
LogP14.22
Rot. Bonds6

About 2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 163823475) has the molecular formula C56H39N5 and a molecular weight of 781.96 g/mol. Its IUPAC name is 2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
PubChem CID163823475
Molecular FormulaC56H39N5
Molecular Weight781.96 g/mol
Exact Mass781.32
IUPAC Name2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2cc3c4ccccc4n(-c4cc(-c5ccccc5)cc(-c5nc(-c6ccccc6)c(C#N)c(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C56H39N5/c1-56(2)47-28-16-18-30-50(47)60(42-25-13-6-14-26-42)52-34-45-44-27-15-17-29-49(44)61(51(45)35-48(52)56)43-32-40(37-19-7-3-8-20-37)31-41(33-43)55-58-53(38-21-9-4-10-22-38)46(36-57)54(59-55)39-23-11-5-12-24-39/h3-35H,1-2H3
InChIKeyBRMWLNBQVMPJIJ-UHFFFAOYSA-N
XLogP14.22
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.96
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile with MolForge

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Related Compounds

2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163587903
5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile
CID 147984764
10-[9-[3-carbazol-9-yl-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9,9-dimethylacridine
CID 168836599
4-carbazol-9-yl-3,5-bis(9,9-dimethyl-10-phenylacridin-3-yl)-2,6-diphenylbenzonitrile
CID 137368773
10-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethylacridine;9-[3-carbazol-9-yl-5-(4-carbazol-9-ylphenyl)phenyl]carbazole;10-[3,5-di(carbazol-9-yl)phenyl]-9,9-dimethylacridine;9-[4-(3,5-diphenylphenyl)phenyl]carbazole
CID 160816832
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 66805066
10-[3-[4-[3-(9,9-dimethyl-10-phenylacridin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 170682872
7,7-dimethyl-5-[3-phenyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]indeno[2,1-b]carbazole
CID 145257288
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-2-(9-phenylcarbazol-3-yl)acridine
CID 118528312
14,14-dimethyl-10-phenyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 66805197
10-[4-(3-carbazol-9-ylphenyl)phenyl]-9,9-dimethylacridine
CID 169006724
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140922153

Frequently Asked Questions

What is the IUPAC name of 2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 163823475) is 2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is CC1(C)c2ccccc2N(c2ccccc2)c2cc3c4ccccc4n(-c4cc(-c5ccccc5)cc(-c5nc(-c6ccccc6)c(C#N)c(-c6ccccc6)n5)c4)c3cc21.
What is the InChIKey of 2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is BRMWLNBQVMPJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N5/c1-56(2)47-28-16-18-30-50(47)60(42-25-13-6-14-26-42)52-34-45-44-27-15-17-29-49(44)61(51(45)35-48(52)56)43-32-40(37-19-7-3-8-20-37)31-41(33-43)55-58-53(38-21-9-4-10-22-38)46(36-57)54(59-55)39-23-11-5-12-24-39/h3-35H,1-2H3.
What are the key properties of 2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 781.96 g/mol, XLogP of 14.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163823475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).