CID 157105979

C121H93BN9P — CID 157105979

IUPAC—
SMILESC=Cc1c(C=C)n(-c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)c2ccccc12.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.[B]CP.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C54H38N4.C36H24N2.C30H27N3.CH4BP/c1-3-43-44-15-5-10-20-50(44)56(49(43)4-2)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-11-6-16-45(51)46-17-7-12-22-52(46)57)39-29-35-42(36-30-39)58-53-23-13-8-18-47(53)48-19-9-14-24-54(48)58;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;2-1-3/h3-36H,1-2H2;1-24H;4-21H,1-3H3;1,3H2
InChIKeyFKQFFHAHTZWTLO-UHFFFAOYSA-N
MW1714.92 g/mol
LogP31.68
Rot. Bonds15

About CID 157105979

CID 157105979 (PubChem CID 157105979) has the molecular formula C121H93BN9P and a molecular weight of 1714.92 g/mol.

Molecular Properties

Compound NameCID 157105979
PubChem CID157105979
Molecular FormulaC121H93BN9P
Molecular Weight1714.92 g/mol
Exact Mass1713.74
IUPAC Name—
SMILESC=Cc1c(C=C)n(-c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)c2ccccc12.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.[B]CP.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C54H38N4.C36H24N2.C30H27N3.CH4BP/c1-3-43-44-15-5-10-20-50(44)56(49(43)4-2)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-11-6-16-45(51)46-17-7-12-22-52(46)57)39-29-35-42(36-30-39)58-53-23-13-8-18-47(53)48-19-9-14-24-54(48)58;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;2-1-3/h3-36H,1-2H2;1-24H;4-21H,1-3H3;1,3H2
InChIKeyFKQFFHAHTZWTLO-UHFFFAOYSA-N
XLogP31.68
TPSA58.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001714.92
LogP ≤ 531.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline
CID 143825116
4-N-[4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 137384769
N-(4-tert-butylphenyl)-4-[9-(4-tert-butylphenyl)carbazol-3-yl]-N-phenylaniline
CID 143859069
9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole
CID 59844937
2,3-bis(ethenyl)-1-[4-[2-[4-(3-ethenyl-2-methylindol-1-yl)phenyl]propan-2-yl]phenyl]indole
CID 143119204
N-[4-[4-(N-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)-9-phenylcarbazol-3-amine
CID 130309344
4-N-[4-[9-(4-ethenylphenyl)carbazol-3-yl]phenyl]-4-N-[4-[4-[4-[9-(4-ethenylphenyl)carbazol-3-yl]-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 137428819
2,3-bis(ethenyl)-1-(4-methylphenyl)indole
CID 91187792
4-[4-(4-ethenylphenyl)phenyl]-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 58568926
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
2,4-bis(4-tert-butylphenyl)-6-(4-ethenylphenyl)-1,3,5-triazine;9-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-ethenylcarbazole;9-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-3-ethenylcarbazole;3-(4-ethenylphenyl)-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
CID 161454342
N-[4-[4-[4-(N-(4-carbazol-9-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 156545419

Frequently Asked Questions

What is the IUPAC name of CID 157105979?
The IUPAC name of CID 157105979 (CID 157105979) is not available.
What is the SMILES notation for CID 157105979?
The canonical SMILES for CID 157105979 is C=Cc1c(C=C)n(-c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)c2ccccc12.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.[B]CP.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of CID 157105979?
The InChIKey is FKQFFHAHTZWTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4.C36H24N2.C30H27N3.CH4BP/c1-3-43-44-15-5-10-20-50(44)56(49(43)4-2)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-11-6-16-45(51)46-17-7-12-22-52(46)57)39-29-35-42(36-30-39)58-53-23-13-8-18-47(53)48-19-9-14-24-54(48)58;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;2-1-3/h3-36H,1-2H2;1-24H;4-21H,1-3H3;1,3H2.
What are the key properties of CID 157105979?
CID 157105979 has a molecular weight of 1714.92 g/mol, XLogP of 31.68, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157105979 is sourced from PubChem (CID 157105979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).