CID 159023191

C118H87BBrN6O2 — CID 159023191

IUPAC—
SMILESBrc1ccc2c(c1)c1ccc3ccn(-c4ccccc4)c3c1n2-c1ccccc1.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccc6ccn(-c7ccccc7)c6c4n5-c4ccccc4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(O[B]O)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C59H43N3.C33H27BNO2.C26H17BrN2/c1-59(2)54-21-13-12-20-50(54)51-34-32-49(39-55(51)59)61(47-28-22-41(23-29-47)40-14-6-3-7-15-40)48-30-24-42(25-31-48)44-27-35-56-53(38-44)52-33-26-43-36-37-60(45-16-8-4-9-17-45)57(43)58(52)62(56)46-18-10-5-11-19-46;1-33(2)31-11-7-6-10-29(31)30-21-18-27(22-32(30)33)35(26-16-19-28(20-17-26)37-34-36)25-14-12-24(13-15-25)23-8-4-3-5-9-23;27-19-12-14-24-23(17-19)22-13-11-18-15-16-28(20-7-3-1-4-8-20)25(18)26(22)29(24)21-9-5-2-6-10-21/h3-39H,1-2H3;3-22,36H,1-2H3;1-17H
InChIKeyMQIWCDSFHPDQRU-UHFFFAOYSA-N
MW1711.75 g/mol
LogP31.36
Rot. Bonds15

About CID 159023191

CID 159023191 (PubChem CID 159023191) has the molecular formula C118H87BBrN6O2 and a molecular weight of 1711.75 g/mol.

Molecular Properties

Compound NameCID 159023191
PubChem CID159023191
Molecular FormulaC118H87BBrN6O2
Molecular Weight1711.75 g/mol
Exact Mass1709.62
IUPAC Name—
SMILESBrc1ccc2c(c1)c1ccc3ccn(-c4ccccc4)c3c1n2-c1ccccc1.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccc6ccn(-c7ccccc7)c6c4n5-c4ccccc4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(O[B]O)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C59H43N3.C33H27BNO2.C26H17BrN2/c1-59(2)54-21-13-12-20-50(54)51-34-32-49(39-55(51)59)61(47-28-22-41(23-29-47)40-14-6-3-7-15-40)48-30-24-42(25-31-48)44-27-35-56-53(38-44)52-33-26-43-36-37-60(45-16-8-4-9-17-45)57(43)58(52)62(56)46-18-10-5-11-19-46;1-33(2)31-11-7-6-10-29(31)30-21-18-27(22-32(30)33)35(26-16-19-28(20-17-26)37-34-36)25-14-12-24(13-15-25)23-8-4-3-5-9-23;27-19-12-14-24-23(17-19)22-13-11-18-15-16-28(20-7-3-1-4-8-20)25(18)26(22)29(24)21-9-5-2-6-10-21/h3-39H,1-2H3;3-22,36H,1-2H3;1-17H
InChIKeyMQIWCDSFHPDQRU-UHFFFAOYSA-N
XLogP31.36
TPSA55.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001711.75
LogP ≤ 531.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 159023191 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 158505950
CID 158505950
N-[4-(14,19-diphenyl-3,14,19-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaen-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 90267330
9-bromo-3,6-diphenylpyrrolo[2,3-c]carbazole;N-(9,9-dimethylfluoren-2-yl)-3,6-diphenyl-N-(4-phenylphenyl)pyrrolo[2,3-c]carbazol-9-amine;9,9-dimethyl-2-[(4-phenylphenyl)methyl]fluorene
CID 162159985
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine
CID 159828144
N-[4-[6-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N,4-diphenylaniline
CID 167527113
6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-9-phenylcarbazol-3-ol;ethane
CID 145348099
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[4-(1,3,6-triphenylcarbazol-9-yl)phenyl]phenyl]fluoren-2-amine
CID 121445598
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine;9,9-dimethyl-N-[4-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-naphthalen-2-yl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine
CID 161470218
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;propane
CID 145262951
N-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine
CID 118289290
9,9-dimethyl-N-[4-(6-naphthalen-2-yl-11-phenylbenzo[a]carbazol-8-yl)phenyl]-N-phenylfluoren-2-amine
CID 174306467
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]triphenylen-2-amine
CID 88556147

Frequently Asked Questions

What is the IUPAC name of CID 159023191?
The IUPAC name of CID 159023191 (CID 159023191) is not available.
What is the SMILES notation for CID 159023191?
The canonical SMILES for CID 159023191 is Brc1ccc2c(c1)c1ccc3ccn(-c4ccccc4)c3c1n2-c1ccccc1.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccc6ccn(-c7ccccc7)c6c4n5-c4ccccc4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(O[B]O)cc3)c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of CID 159023191?
The InChIKey is MQIWCDSFHPDQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N3.C33H27BNO2.C26H17BrN2/c1-59(2)54-21-13-12-20-50(54)51-34-32-49(39-55(51)59)61(47-28-22-41(23-29-47)40-14-6-3-7-15-40)48-30-24-42(25-31-48)44-27-35-56-53(38-44)52-33-26-43-36-37-60(45-16-8-4-9-17-45)57(43)58(52)62(56)46-18-10-5-11-19-46;1-33(2)31-11-7-6-10-29(31)30-21-18-27(22-32(30)33)35(26-16-19-28(20-17-26)37-34-36)25-14-12-24(13-15-25)23-8-4-3-5-9-23;27-19-12-14-24-23(17-19)22-13-11-18-15-16-28(20-7-3-1-4-8-20)25(18)26(22)29(24)21-9-5-2-6-10-21/h3-39H,1-2H3;3-22,36H,1-2H3;1-17H.
What are the key properties of CID 159023191?
CID 159023191 has a molecular weight of 1711.75 g/mol, XLogP of 31.36, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159023191 is sourced from PubChem (CID 159023191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).