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

C49H45N — CID 144919953

IUPACethane;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
SMILESCC.CC(Cc1ccccc1)c1ccc(-c2ccc(-c3ccc4c5c6c(c7c(c5n(-c5ccccc5)c4c3)C=CCC7)CCC=C6)cc2)cc1
InChIInChI=1S/C47H39N.C2H6/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;1-2/h2-7,10-15,18-29,31-32H,8-9,16-17,30H2,1H3;1-2H3
InChIKeySEVQSCCADKQGSB-UHFFFAOYSA-N
MW647.91 g/mol
LogP13.41
Rot. Bonds6

About 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

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 (PubChem CID 144919953) has the molecular formula C49H45N and a molecular weight of 647.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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 CID144919953
Molecular FormulaC49H45N
Molecular Weight647.91 g/mol
Exact Mass647.36
IUPAC Nameethane;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
SMILESCC.CC(Cc1ccccc1)c1ccc(-c2ccc(-c3ccc4c5c6c(c7c(c5n(-c5ccccc5)c4c3)C=CCC7)CCC=C6)cc2)cc1
InChIInChI=1S/C47H39N.C2H6/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;1-2/h2-7,10-15,18-29,31-32H,8-9,16-17,30H2,1H3;1-2H3
InChIKeySEVQSCCADKQGSB-UHFFFAOYSA-N
XLogP13.41
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.91
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
9-[4-(4-butan-2-ylphenyl)phenyl]-7-phenyl-3,4-dihydrobenzo[c]carbazole
CID 144920260
24-(4-methylphenyl)-3-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,18,20,22-decaene
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
CID 139540581
3-[9-(5,6-dihydrotriphenylen-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 146258565

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(Cc1ccccc1)c1ccc(-c2ccc(-c3ccc4c5c6c(c7c(c5n(-c5ccccc5)c4c3)C=CCC7)CCC=C6)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is SEVQSCCADKQGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39N.C2H6/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;1-2/h2-7,10-15,18-29,31-32H,8-9,16-17,30H2,1H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 647.91 g/mol, XLogP of 13.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144919953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).