21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene

C47H39N — CID 144919954

IUPAC21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene
SMILESCC(Cc1ccccc1)c1ccc(-c2ccc(-c3ccc4c5c6c(c7c(c5n(-c5ccccc5)c4c3)C=CCC7)CCC=C6)cc2)cc1
InChIInChI=1S/C47H39N/c1-32(30-33-12-4-2-5-13-33)34-20-22-35(23-21-34)36-24-26-37(27-25-36)38-28-29-44-45(31-38)48(39-14-6-3-7-15-39)47-43-19-11-9-17-41(43)40-16-8-10-18-42(40)46(44)47/h2-7,10-15,18-29,31-32H,8-9,16-17,30H2,1H3
InChIKeyVNCWADQDYRXIMH-UHFFFAOYSA-N
MW617.84 g/mol
LogP12.38
Rot. Bonds6

About 21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene

21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene (PubChem CID 144919954) has the molecular formula C47H39N and a molecular weight of 617.84 g/mol. Its IUPAC name is 21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene.

Molecular Properties

Compound Name21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene
PubChem CID144919954
Molecular FormulaC47H39N
Molecular Weight617.84 g/mol
Exact Mass617.31
IUPAC Name21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene
SMILESCC(Cc1ccccc1)c1ccc(-c2ccc(-c3ccc4c5c6c(c7c(c5n(-c5ccccc5)c4c3)C=CCC7)CCC=C6)cc2)cc1
InChIInChI=1S/C47H39N/c1-32(30-33-12-4-2-5-13-33)34-20-22-35(23-21-34)36-24-26-37(27-25-36)38-28-29-44-45(31-38)48(39-14-6-3-7-15-39)47-43-19-11-9-17-41(43)40-16-8-10-18-42(40)46(44)47/h2-7,10-15,18-29,31-32H,8-9,16-17,30H2,1H3
InChIKeyVNCWADQDYRXIMH-UHFFFAOYSA-N
XLogP12.38
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.84
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene with MolForge

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Related Compounds

ethane;21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene
CID 144919953
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CID 144920260
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CID 145080123
9-phenyl-2-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazole
CID 144650170
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
2-methyl-1-phenyl-6-[4-(10-phenyl-1,2-dihydroanthracen-9-yl)phenyl]benzimidazole
CID 129305926
1-phenyl-4-[1-(4-phenylphenyl)propan-2-yl]benzene
CID 142290495
3-[11-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenylindolo[2,3-a]carbazol-2-yl]-11-[3-(1,2-dihydrocarbazol-9-yl)phenyl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazole
CID 170317164
11-phenyl-12-[3-[3-(12-phenyl-7,8-dihydroindolo[2,3-a]carbazol-11-yl)-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole
CID 88912475
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
3-(5,6-dihydrotriphenylen-2-yl)-9-(9-phenylcarbazol-3-yl)carbazole
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Frequently Asked Questions

What is the IUPAC name of 21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene?
The IUPAC name of 21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene (CID 144919954) is 21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene.
What is the SMILES notation for 21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene?
The canonical SMILES for 21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene is CC(Cc1ccccc1)c1ccc(-c2ccc(-c3ccc4c5c6c(c7c(c5n(-c5ccccc5)c4c3)C=CCC7)CCC=C6)cc2)cc1.
What is the InChIKey of 21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene?
The InChIKey is VNCWADQDYRXIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39N/c1-32(30-33-12-4-2-5-13-33)34-20-22-35(23-21-34)36-24-26-37(27-25-36)38-28-29-44-45(31-38)48(39-14-6-3-7-15-39)47-43-19-11-9-17-41(43)40-16-8-10-18-42(40)46(44)47/h2-7,10-15,18-29,31-32H,8-9,16-17,30H2,1H3.
What are the key properties of 21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene?
21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene has a molecular weight of 617.84 g/mol, XLogP of 12.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-phenyl-18-[4-[4-(1-phenylpropan-2-yl)phenyl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,7,11,13,15(20),16,18-octaene is sourced from PubChem (CID 144919954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).