aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine

C76H68Br2N8O2 — CID 158667134

IUPACaniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2C1CCCCO1.Nc1ccccc1.c1ccc(Nc2ccc3[nH]c4ccc(Nc5ccccc5)cc4c3c2)cc1.c1ccc(Nc2ccc3c(c2)c2cc(Nc4ccccc4)ccc2n3C2CCCCO2)cc1
InChIInChI=1S/C29H27N3O.C24H19N3.C17H15Br2NO.C6H7N/c1-3-9-21(10-4-1)30-23-14-16-27-25(19-23)26-20-24(31-22-11-5-2-6-12-22)15-17-28(26)32(27)29-13-7-8-18-33-29;1-3-7-17(8-4-1)25-19-11-13-23-21(15-19)22-16-20(12-14-24(22)27-23)26-18-9-5-2-6-10-18;18-11-4-6-15-13(9-11)14-10-12(19)5-7-16(14)20(15)17-3-1-2-8-21-17;7-6-4-2-1-3-5-6/h1-6,9-12,14-17,19-20,29-31H,7-8,13,18H2;1-16,25-27H;4-7,9-10,17H,1-3,8H2;1-5H,7H2
InChIKeyIDMPAHCYVUAWEY-UHFFFAOYSA-N
MW1285.24 g/mol
LogP22.08
Rot. Bonds10

About aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine

aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine (PubChem CID 158667134) has the molecular formula C76H68Br2N8O2 and a molecular weight of 1285.24 g/mol. Its IUPAC name is aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine.

Molecular Properties

Compound Nameaniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine
PubChem CID158667134
Molecular FormulaC76H68Br2N8O2
Molecular Weight1285.24 g/mol
Exact Mass1282.38
IUPAC Nameaniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2C1CCCCO1.Nc1ccccc1.c1ccc(Nc2ccc3[nH]c4ccc(Nc5ccccc5)cc4c3c2)cc1.c1ccc(Nc2ccc3c(c2)c2cc(Nc4ccccc4)ccc2n3C2CCCCO2)cc1
InChIInChI=1S/C29H27N3O.C24H19N3.C17H15Br2NO.C6H7N/c1-3-9-21(10-4-1)30-23-14-16-27-25(19-23)26-20-24(31-22-11-5-2-6-12-22)15-17-28(26)32(27)29-13-7-8-18-33-29;1-3-7-17(8-4-1)25-19-11-13-23-21(15-19)22-16-20(12-14-24(22)27-23)26-18-9-5-2-6-10-18;18-11-4-6-15-13(9-11)14-10-12(19)5-7-16(14)20(15)17-3-1-2-8-21-17;7-6-4-2-1-3-5-6/h1-6,9-12,14-17,19-20,29-31H,7-8,13,18H2;1-16,25-27H;4-7,9-10,17H,1-3,8H2;1-5H,7H2
InChIKeyIDMPAHCYVUAWEY-UHFFFAOYSA-N
XLogP22.08
TPSA118.25 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.24
LogP ≤ 522.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine?
The IUPAC name of aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine (CID 158667134) is aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine.
What is the SMILES notation for aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine?
The canonical SMILES for aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine is Brc1ccc2c(c1)c1cc(Br)ccc1n2C1CCCCO1.Nc1ccccc1.c1ccc(Nc2ccc3[nH]c4ccc(Nc5ccccc5)cc4c3c2)cc1.c1ccc(Nc2ccc3c(c2)c2cc(Nc4ccccc4)ccc2n3C2CCCCO2)cc1.
What is the InChIKey of aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine?
The InChIKey is IDMPAHCYVUAWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O.C24H19N3.C17H15Br2NO.C6H7N/c1-3-9-21(10-4-1)30-23-14-16-27-25(19-23)26-20-24(31-22-11-5-2-6-12-22)15-17-28(26)32(27)29-13-7-8-18-33-29;1-3-7-17(8-4-1)25-19-11-13-23-21(15-19)22-16-20(12-14-24(22)27-23)26-18-9-5-2-6-10-18;18-11-4-6-15-13(9-11)14-10-12(19)5-7-16(14)20(15)17-3-1-2-8-21-17;7-6-4-2-1-3-5-6/h1-6,9-12,14-17,19-20,29-31H,7-8,13,18H2;1-16,25-27H;4-7,9-10,17H,1-3,8H2;1-5H,7H2.
What are the key properties of aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine?
aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine has a molecular weight of 1285.24 g/mol, XLogP of 22.08, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine is sourced from PubChem (CID 158667134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).