CID 158505950

C118H87BBrN6O2 — CID 158505950

IUPAC—
SMILESBrc1ccc2c(c1)c1cc3ccn(-c4ccccc4)c3cc1n2-c1ccccc1.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4cc6ccn(-c7ccccc7)c6cc4n5-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)51-32-31-49(38-55(51)59)61(47-27-22-41(23-28-47)40-14-6-3-7-15-40)48-29-24-42(25-30-48)43-26-33-56-52(36-43)53-37-44-34-35-60(45-16-8-4-9-17-45)57(44)39-58(53)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;27-19-11-12-24-23(16-19)22-15-18-13-14-28(20-7-3-1-4-8-20)25(18)17-26(22)29(24)21-9-5-2-6-10-21/h3-39H,1-2H3;3-22,36H,1-2H3;1-17H
InChIKeyBGZYQJAGEWTBKF-UHFFFAOYSA-N
MW1711.75 g/mol
LogP31.36
Rot. Bonds15

About CID 158505950

CID 158505950 (PubChem CID 158505950) has the molecular formula C118H87BBrN6O2 and a molecular weight of 1711.75 g/mol.

Molecular Properties

Compound NameCID 158505950
PubChem CID158505950
Molecular FormulaC118H87BBrN6O2
Molecular Weight1711.75 g/mol
Exact Mass1709.62
IUPAC Name—
SMILESBrc1ccc2c(c1)c1cc3ccn(-c4ccccc4)c3cc1n2-c1ccccc1.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4cc6ccn(-c7ccccc7)c6cc4n5-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)51-32-31-49(38-55(51)59)61(47-27-22-41(23-28-47)40-14-6-3-7-15-40)48-29-24-42(25-30-48)43-26-33-56-52(36-43)53-37-44-34-35-60(45-16-8-4-9-17-45)57(44)39-58(53)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;27-19-11-12-24-23(16-19)22-15-18-13-14-28(20-7-3-1-4-8-20)25(18)17-26(22)29(24)21-9-5-2-6-10-21/h3-39H,1-2H3;3-22,36H,1-2H3;1-17H
InChIKeyBGZYQJAGEWTBKF-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'}

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Related Compounds

CID 159023191
CID 159023191
N-(9,9-dimethylfluoren-2-yl)-1,9-diphenyl-N-(4-pyridin-2-ylphenyl)pyrrolo[2,3-b]carbazol-6-amine
CID 90060847
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
4-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163439263
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;propane
CID 145262951
N-[4-[4-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 58454141
3,9-diphenyl-N,N-bis(4-phenylphenyl)pyrrolo[3,2-b]carbazol-6-amine;N-[4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;N-[4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)phenyl]-9,9-diphenyl-N-(4-pyridin-2-ylphenyl)fluoren-2-amine
CID 160761168
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-5-phenyl-N-(4-phenylphenyl)indeno[2,1-b]carbazol-2-amine
CID 66798022
N-(9,9-diphenylfluoren-2-yl)-3,9-diphenyl-N-(4-phenylphenyl)pyrrolo[3,2-b]carbazol-6-amine
CID 118489585

Frequently Asked Questions

What is the IUPAC name of CID 158505950?
The IUPAC name of CID 158505950 (CID 158505950) is not available.
What is the SMILES notation for CID 158505950?
The canonical SMILES for CID 158505950 is Brc1ccc2c(c1)c1cc3ccn(-c4ccccc4)c3cc1n2-c1ccccc1.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4cc6ccn(-c7ccccc7)c6cc4n5-c4ccccc4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(O[B]O)cc3)c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of CID 158505950?
The InChIKey is BGZYQJAGEWTBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N3.C33H27BNO2.C26H17BrN2/c1-59(2)54-21-13-12-20-50(54)51-32-31-49(38-55(51)59)61(47-27-22-41(23-28-47)40-14-6-3-7-15-40)48-29-24-42(25-30-48)43-26-33-56-52(36-43)53-37-44-34-35-60(45-16-8-4-9-17-45)57(44)39-58(53)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;27-19-11-12-24-23(16-19)22-15-18-13-14-28(20-7-3-1-4-8-20)25(18)17-26(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 158505950?
CID 158505950 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 158505950 is sourced from PubChem (CID 158505950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).