9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole

C50H38N4 — CID 59449581

IUPAC9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2cncc(-c3cncc(-c4ccc(-n5c6ccc(C)cc6c6cc(C)ccc65)cc4)c3)c2)cc1
InChIInChI=1S/C50H38N4/c1-31-5-17-47-43(21-31)44-22-32(2)6-18-48(44)53(47)41-13-9-35(10-14-41)37-25-39(29-51-27-37)40-26-38(28-52-30-40)36-11-15-42(16-12-36)54-49-19-7-33(3)23-45(49)46-24-34(4)8-20-50(46)54/h5-30H,1-4H3
InChIKeyBZQDFYUIZDSLQJ-UHFFFAOYSA-N
MW694.88 g/mol
LogP12.91
Rot. Bonds5

About 9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole

9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole (PubChem CID 59449581) has the molecular formula C50H38N4 and a molecular weight of 694.88 g/mol. Its IUPAC name is 9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole.

Molecular Properties

Compound Name9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole
PubChem CID59449581
Molecular FormulaC50H38N4
Molecular Weight694.88 g/mol
Exact Mass694.31
IUPAC Name9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2cncc(-c3cncc(-c4ccc(-n5c6ccc(C)cc6c6cc(C)ccc65)cc4)c3)c2)cc1
InChIInChI=1S/C50H38N4/c1-31-5-17-47-43(21-31)44-22-32(2)6-18-48(44)53(47)41-13-9-35(10-14-41)37-25-39(29-51-27-37)40-26-38(28-52-30-40)36-11-15-42(16-12-36)54-49-19-7-33(3)23-45(49)46-24-34(4)8-20-50(46)54/h5-30H,1-4H3
InChIKeyBZQDFYUIZDSLQJ-UHFFFAOYSA-N
XLogP12.91
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole?
The IUPAC name of 9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole (CID 59449581) is 9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole.
What is the SMILES notation for 9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole?
The canonical SMILES for 9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2cncc(-c3cncc(-c4ccc(-n5c6ccc(C)cc6c6cc(C)ccc65)cc4)c3)c2)cc1.
What is the InChIKey of 9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole?
The InChIKey is BZQDFYUIZDSLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N4/c1-31-5-17-47-43(21-31)44-22-32(2)6-18-48(44)53(47)41-13-9-35(10-14-41)37-25-39(29-51-27-37)40-26-38(28-52-30-40)36-11-15-42(16-12-36)54-49-19-7-33(3)23-45(49)46-24-34(4)8-20-50(46)54/h5-30H,1-4H3.
What are the key properties of 9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole?
9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole has a molecular weight of 694.88 g/mol, XLogP of 12.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[5-[5-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 59449581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).