CID 162206730

C86H67BBrN4O2 — CID 162206730

IUPAC—
SMILESBrc1ccc2c(c1)c1ccccc1n2-c1ccccc1.C.C.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1.[H][2H].c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc2)cc1
InChIInChI=1S/C42H28N2.C24H17BNO2.C18H12BrN.2CH4.H2/c1-3-11-29(12-4-1)30-19-23-34(24-20-30)44-40-18-10-8-16-36(40)38-28-32(22-26-42(38)44)31-21-25-41-37(27-31)35-15-7-9-17-39(35)43(41)33-13-5-2-6-14-33;27-25-28-20-14-15-24-22(16-20)21-8-4-5-9-23(21)26(24)19-12-10-18(11-13-19)17-6-2-1-3-7-17;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;;;/h1-28H;1-16,27H;1-12H;2*1H4;1H/i;;;;;1+1
InChIKeyDRBUSCOOIOCGKQ-PUQAOBSFSA-N
MW1280.23 g/mol
LogP23.64
Rot. Bonds9

About CID 162206730

CID 162206730 (PubChem CID 162206730) has the molecular formula C86H67BBrN4O2 and a molecular weight of 1280.23 g/mol.

Molecular Properties

Compound NameCID 162206730
PubChem CID162206730
Molecular FormulaC86H67BBrN4O2
Molecular Weight1280.23 g/mol
Exact Mass1278.46
IUPAC Name—
SMILESBrc1ccc2c(c1)c1ccccc1n2-c1ccccc1.C.C.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1.[H][2H].c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc2)cc1
InChIInChI=1S/C42H28N2.C24H17BNO2.C18H12BrN.2CH4.H2/c1-3-11-29(12-4-1)30-19-23-34(24-20-30)44-40-18-10-8-16-36(40)38-28-32(22-26-42(38)44)31-21-25-41-37(27-31)35-15-7-9-17-39(35)43(41)33-13-5-2-6-14-33;27-25-28-20-14-15-24-22(16-20)21-8-4-5-9-23(21)26(24)19-12-10-18(11-13-19)17-6-2-1-3-7-17;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;;;/h1-28H;1-16,27H;1-12H;2*1H4;1H/i;;;;;1+1
InChIKeyDRBUSCOOIOCGKQ-PUQAOBSFSA-N
XLogP23.64
TPSA49.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.23
LogP ≤ 523.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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3-bromo-9-(4-bromophenyl)-6-(9-phenylcarbazol-3-yl)carbazole
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3-bromo-9-phenyl-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
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CID 162260109
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158667860
6-(9-phenylcarbazol-3-yl)-2,9-bis(4-phenylphenyl)carbazole
CID 137400811

Frequently Asked Questions

What is the IUPAC name of CID 162206730?
The IUPAC name of CID 162206730 (CID 162206730) is not available.
What is the SMILES notation for CID 162206730?
The canonical SMILES for CID 162206730 is Brc1ccc2c(c1)c1ccccc1n2-c1ccccc1.C.C.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1.[H][2H].c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc2)cc1.
What is the InChIKey of CID 162206730?
The InChIKey is DRBUSCOOIOCGKQ-PUQAOBSFSA-N. The full InChI is InChI=1S/C42H28N2.C24H17BNO2.C18H12BrN.2CH4.H2/c1-3-11-29(12-4-1)30-19-23-34(24-20-30)44-40-18-10-8-16-36(40)38-28-32(22-26-42(38)44)31-21-25-41-37(27-31)35-15-7-9-17-39(35)43(41)33-13-5-2-6-14-33;27-25-28-20-14-15-24-22(16-20)21-8-4-5-9-23(21)26(24)19-12-10-18(11-13-19)17-6-2-1-3-7-17;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;;;/h1-28H;1-16,27H;1-12H;2*1H4;1H/i;;;;;1+1.
What are the key properties of CID 162206730?
CID 162206730 has a molecular weight of 1280.23 g/mol, XLogP of 23.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162206730 is sourced from PubChem (CID 162206730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).