9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole

C44H32N2 — CID 126500907

IUPAC9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc2ccc3ccc(-n4c5ccc(C)cc5c5cc(C)ccc54)c4ccc(c1)c2c34
InChIInChI=1S/C44H32N2/c1-25-5-14-39-34(19-25)35-20-26(2)6-15-40(35)45(39)32-23-30-10-9-29-12-18-38(33-13-11-31(24-32)43(30)44(29)33)46-41-16-7-27(3)21-36(41)37-22-28(4)8-17-42(37)46/h5-24H,1-4H3
InChIKeyBCYMNIATQOLCBZ-UHFFFAOYSA-N
MW588.75 g/mol
LogP12.01
Rot. Bonds2

About 9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole

9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole (PubChem CID 126500907) has the molecular formula C44H32N2 and a molecular weight of 588.75 g/mol. Its IUPAC name is 9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole.

Molecular Properties

Compound Name9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole
PubChem CID126500907
Molecular FormulaC44H32N2
Molecular Weight588.75 g/mol
Exact Mass588.26
IUPAC Name9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc2ccc3ccc(-n4c5ccc(C)cc5c5cc(C)ccc54)c4ccc(c1)c2c34
InChIInChI=1S/C44H32N2/c1-25-5-14-39-34(19-25)35-20-26(2)6-15-40(35)45(39)32-23-30-10-9-29-12-18-38(33-13-11-31(24-32)43(30)44(29)33)46-41-16-7-27(3)21-36(41)37-22-28(4)8-17-42(37)46/h5-24H,1-4H3
InChIKeyBCYMNIATQOLCBZ-UHFFFAOYSA-N
XLogP12.01
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(3,5-dimethylphenyl)-3,6-dimethylcarbazole
CID 138699297
10-methyl-7-phenylbenzo[c]carbazole
CID 66635542
3,6-dimethyl-9-[6-methyl-9-(4-methylphenyl)carbazol-3-yl]carbazole
CID 59412024
3,6-bis[6-methyl-9-(4-methylphenyl)carbazol-3-yl]-9-(4-methylphenyl)carbazole
CID 59412028
16-carbazol-9-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
CID 90381333
9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole
CID 59399788
4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
CID 58161557
3-methyl-9-[2-(3-methylcarbazol-9-yl)phenyl]carbazole
CID 58771355
9-(4-iodophenyl)-3,6-dimethylcarbazole
CID 141350753
3,6-dimethyl-9-(2,3,4-trifluorophenyl)carbazole
CID 146656308
7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole
CID 118516736
2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159508303

Frequently Asked Questions

What is the IUPAC name of 9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole?
The IUPAC name of 9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole (CID 126500907) is 9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole.
What is the SMILES notation for 9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole?
The canonical SMILES for 9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc2ccc3ccc(-n4c5ccc(C)cc5c5cc(C)ccc54)c4ccc(c1)c2c34.
What is the InChIKey of 9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole?
The InChIKey is BCYMNIATQOLCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2/c1-25-5-14-39-34(19-25)35-20-26(2)6-15-40(35)45(39)32-23-30-10-9-29-12-18-38(33-13-11-31(24-32)43(30)44(29)33)46-41-16-7-27(3)21-36(41)37-22-28(4)8-17-42(37)46/h5-24H,1-4H3.
What are the key properties of 9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole?
9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole has a molecular weight of 588.75 g/mol, XLogP of 12.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole is sourced from PubChem (CID 126500907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).