CID 159696622

C216H176BN13P2 — CID 159696622

IUPAC—
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.Cc1cccc(N(c2ccccc2)c2ccc3c(c2)C2(c4cc(N(c5ccccc5)c5cccc(C)c5)ccc4-3)c3cc(N(c4ccccc4)c4cccc(C)c4)ccc3-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc32)c1.[2H]P[3H].[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C77H60N4.C57H48N4.C44H32N2.C38H32N2.BHNP.H3P/c1-53-21-17-33-61(45-53)78(57-25-9-5-10-26-57)65-37-41-69-70-42-38-66(79(58-27-11-6-12-28-58)62-34-18-22-54(2)46-62)50-74(70)77(73(69)49-65)75-51-67(80(59-29-13-7-14-30-59)63-35-19-23-55(3)47-63)39-43-71(75)72-44-40-68(52-76(72)77)81(60-31-15-8-16-32-60)64-36-20-24-56(4)48-64;1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38;1-2-3;/h5-52H,1-4H3;4-42H,1-3H3;1-32H;3-28H,1-2H3;3H;1H3/i;;;;;1TD
InChIKeyDQIFAQZJWUZLRB-HHLKWOBFSA-N
MW3029.65 g/mol
LogP61.60
Rot. Bonds38

About CID 159696622

CID 159696622 (PubChem CID 159696622) has the molecular formula C216H176BN13P2 and a molecular weight of 3029.65 g/mol.

Molecular Properties

Compound NameCID 159696622
PubChem CID159696622
Molecular FormulaC216H176BN13P2
Molecular Weight3029.65 g/mol
Exact Mass3027.39
IUPAC Name—
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.Cc1cccc(N(c2ccccc2)c2ccc3c(c2)C2(c4cc(N(c5ccccc5)c5cccc(C)c5)ccc4-3)c3cc(N(c4ccccc4)c4cccc(C)c4)ccc3-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc32)c1.[2H]P[3H].[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C77H60N4.C57H48N4.C44H32N2.C38H32N2.BHNP.H3P/c1-53-21-17-33-61(45-53)78(57-25-9-5-10-26-57)65-37-41-69-70-42-38-66(79(58-27-11-6-12-28-58)62-34-18-22-54(2)46-62)50-74(70)77(73(69)49-65)75-51-67(80(59-29-13-7-14-30-59)63-35-19-23-55(3)47-63)39-43-71(75)72-44-40-68(52-76(72)77)81(60-31-15-8-16-32-60)64-36-20-24-56(4)48-64;1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38;1-2-3;/h5-52H,1-4H3;4-42H,1-3H3;1-32H;3-28H,1-2H3;3H;1H3/i;;;;;1TD
InChIKeyDQIFAQZJWUZLRB-HHLKWOBFSA-N
XLogP61.60
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003029.65
LogP ≤ 561.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 159696622 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

CID 161157519
CID 161157519
CID 158349445
CID 158349445
2-N',7-N'-bis(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine;deuterio(tritio)phosphane;2-N',7-N'-dinaphthalen-1-yl-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine;3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;N-[3-methyl-4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 163487514
1-N-[4-[4-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 158590649
methane;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;7-N'-phenyl-2-N',2-N'-bis(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine;N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]naphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 162139097
N-[4-[4-[N-(4a,8a-dihydronaphthalen-1-yl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;deuterio(tritio)phosphane;9,9-dimethyl-2-N,7-N-bis(3-methylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine;methane;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline;4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 159612768
9,9-dimethyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]fluorene-2,7-diamine
CID 58713802
2-N,7-N-bis(4-ethenylphenyl)-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine;4-ethenyl-N-[4-[4-(N-(4-ethenylphenyl)anilino)phenyl]phenyl]-N-phenylaniline;N-[4-[4-(4-ethenyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline;N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(4-ethenylphenyl)naphthalen-1-amine
CID 159874682
CID 159497108
CID 159497108
4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis-phenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;2-N,2-N',7-N,7-N'-tetranaphthalen-1-yl-2-N,2-N',7-N,7-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 158613408
N-[4-[4-[4-(3-methyl-N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-(3-methylphenyl)naphthalen-2-amine;N-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine;N-[4-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 157153333
1-N-[4-[4-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 160638191

Frequently Asked Questions

What is the IUPAC name of CID 159696622?
The IUPAC name of CID 159696622 (CID 159696622) is not available.
What is the SMILES notation for CID 159696622?
The canonical SMILES for CID 159696622 is Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.Cc1cccc(N(c2ccccc2)c2ccc3c(c2)C2(c4cc(N(c5ccccc5)c5cccc(C)c5)ccc4-3)c3cc(N(c4ccccc4)c4cccc(C)c4)ccc3-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc32)c1.[2H]P[3H].[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 159696622?
The InChIKey is DQIFAQZJWUZLRB-HHLKWOBFSA-N. The full InChI is InChI=1S/C77H60N4.C57H48N4.C44H32N2.C38H32N2.BHNP.H3P/c1-53-21-17-33-61(45-53)78(57-25-9-5-10-26-57)65-37-41-69-70-42-38-66(79(58-27-11-6-12-28-58)62-34-18-22-54(2)46-62)50-74(70)77(73(69)49-65)75-51-67(80(59-29-13-7-14-30-59)63-35-19-23-55(3)47-63)39-43-71(75)72-44-40-68(52-76(72)77)81(60-31-15-8-16-32-60)64-36-20-24-56(4)48-64;1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38;1-2-3;/h5-52H,1-4H3;4-42H,1-3H3;1-32H;3-28H,1-2H3;3H;1H3/i;;;;;1TD.
What are the key properties of CID 159696622?
CID 159696622 has a molecular weight of 3029.65 g/mol, XLogP of 61.60, 38 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159696622 is sourced from PubChem (CID 159696622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).