CID 158702943

C103H83B2BiBrFN4O2P — CID 158702943

IUPAC—
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(Br)cc3)c3ccc(-c4ccccc4)cc3)cc21.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.[B]PCF.[BiH2]
InChIInChI=1S/C51H38N2.C33H26BrN.C18H14BNO2.CH3BFP.Bi.2H/c1-51(2)47-19-11-9-17-43(47)44-31-30-42(34-48(44)51)52(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-32-50-46(33-38)45-18-10-12-20-49(45)53(50)39-15-7-4-8-16-39;1-33(2)31-11-7-6-10-29(31)30-21-20-28(22-32(30)33)35(27-18-14-25(34)15-19-27)26-16-12-24(13-17-26)23-8-4-3-5-9-23;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;2-4-1-3;;;/h3-34H,1-2H3;3-22H,1-2H3;1-12,21-22H;4H,1H2;;;
InChIKeyVVSSZABDDXKVNO-UHFFFAOYSA-N
MW1769.30 g/mol
LogP26.01
Rot. Bonds13

About CID 158702943

CID 158702943 (PubChem CID 158702943) has the molecular formula C103H83B2BiBrFN4O2P and a molecular weight of 1769.30 g/mol.

Molecular Properties

Compound NameCID 158702943
PubChem CID158702943
Molecular FormulaC103H83B2BiBrFN4O2P
Molecular Weight1769.30 g/mol
Exact Mass1767.54
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(Br)cc3)c3ccc(-c4ccccc4)cc3)cc21.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.[B]PCF.[BiH2]
InChIInChI=1S/C51H38N2.C33H26BrN.C18H14BNO2.CH3BFP.Bi.2H/c1-51(2)47-19-11-9-17-43(47)44-31-30-42(34-48(44)51)52(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-32-50-46(33-38)45-18-10-12-20-49(45)53(50)39-15-7-4-8-16-39;1-33(2)31-11-7-6-10-29(31)30-21-20-28(22-32(30)33)35(27-18-14-25(34)15-19-27)26-16-12-24(13-17-26)23-8-4-3-5-9-23;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;2-4-1-3;;;/h3-34H,1-2H3;3-22H,1-2H3;1-12,21-22H;4H,1H2;;;
InChIKeyVVSSZABDDXKVNO-UHFFFAOYSA-N
XLogP26.01
TPSA56.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001769.30
LogP ≤ 526.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;propane
CID 145262951
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
9,9-dimethyl-N-[4-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 67964234
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[9-[3-[9-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]carbazol-3-yl]phenyl]carbazol-3-yl]phenyl]fluoren-2-amine
CID 167287563
carbanide;9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;molecular hydrogen;vanadium
CID 158521255
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-phenylcarbazol-3-yl)phenyl]phenyl]-N-(3-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine
CID 159095793
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
N-[4-[4-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 58454141
N-[9,9-dimethyl-7-(9-phenylcarbazol-3-yl)fluoren-2-yl]-9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 87412305
N-[4-[3-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine
CID 137392093
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)fluoren-2-amine
CID 59171718
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 158702943?
The IUPAC name of CID 158702943 (CID 158702943) is not available.
What is the SMILES notation for CID 158702943?
The canonical SMILES for CID 158702943 is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(Br)cc3)c3ccc(-c4ccccc4)cc3)cc21.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.[B]PCF.[BiH2].
What is the InChIKey of CID 158702943?
The InChIKey is VVSSZABDDXKVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N2.C33H26BrN.C18H14BNO2.CH3BFP.Bi.2H/c1-51(2)47-19-11-9-17-43(47)44-31-30-42(34-48(44)51)52(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-32-50-46(33-38)45-18-10-12-20-49(45)53(50)39-15-7-4-8-16-39;1-33(2)31-11-7-6-10-29(31)30-21-20-28(22-32(30)33)35(27-18-14-25(34)15-19-27)26-16-12-24(13-17-26)23-8-4-3-5-9-23;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;2-4-1-3;;;/h3-34H,1-2H3;3-22H,1-2H3;1-12,21-22H;4H,1H2;;;.
What are the key properties of CID 158702943?
CID 158702943 has a molecular weight of 1769.30 g/mol, XLogP of 26.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158702943 is sourced from PubChem (CID 158702943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).