2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole

C45H27N3S — CID 163890818

IUPAC2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole
SMILESc1ccc2c(c1)ccc1cc(-n3c4ccccc4c4c(-c5ccc6c(c5)c5ccccc5n6-c5nc6ccccc6s5)cccc43)ccc12
InChIInChI=1S/C45H27N3S/c1-2-11-32-28(10-1)20-21-29-26-31(23-24-33(29)32)47-40-17-7-4-13-36(40)44-34(14-9-18-42(44)47)30-22-25-41-37(27-30)35-12-3-6-16-39(35)48(41)45-46-38-15-5-8-19-43(38)49-45/h1-27H
InChIKeyQBJNIBASZVBUCQ-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.46
Rot. Bonds3

About 2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole

2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole (PubChem CID 163890818) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole
PubChem CID163890818
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole
SMILESc1ccc2c(c1)ccc1cc(-n3c4ccccc4c4c(-c5ccc6c(c5)c5ccccc5n6-c5nc6ccccc6s5)cccc43)ccc12
InChIInChI=1S/C45H27N3S/c1-2-11-32-28(10-1)20-21-29-26-31(23-24-33(29)32)47-40-17-7-4-13-36(40)44-34(14-9-18-42(44)47)30-22-25-41-37(27-30)35-12-3-6-16-39(35)48(41)45-46-38-15-5-8-19-43(38)49-45/h1-27H
InChIKeyQBJNIBASZVBUCQ-UHFFFAOYSA-N
XLogP12.46
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[a]carbazole
CID 144568635
5-phenanthren-3-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369812
4-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 121244792
3-(9-phenylcarbazol-4-yl)-9-triphenylen-2-ylcarbazole
CID 146270951
7-naphthalen-2-yl-2-phenanthren-2-ylbenzo[c]carbazole
CID 130351506
8-benzo[c]carbazol-7-yl-5-[6-(3-phenanthren-3-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 146375225
7-naphthalen-2-yl-2-(7-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 130351413
9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-4-yl]carbazole
CID 146187387
2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167452874
3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenyl-5-(3-phenylphenyl)carbazole
CID 134369799
9-anthracen-2-yl-3-dibenzothiophen-4-ylcarbazole
CID 87156475
3-benzo[c]carbazol-7-yl-5-[5-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 146375849

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole (CID 163890818) is 2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole is c1ccc2c(c1)ccc1cc(-n3c4ccccc4c4c(-c5ccc6c(c5)c5ccccc5n6-c5nc6ccccc6s5)cccc43)ccc12.
What is the InChIKey of 2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole?
The InChIKey is QBJNIBASZVBUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-2-11-32-28(10-1)20-21-29-26-31(23-24-33(29)32)47-40-17-7-4-13-36(40)44-34(14-9-18-42(44)47)30-22-25-41-37(27-30)35-12-3-6-16-39(35)48(41)45-46-38-15-5-8-19-43(38)49-45/h1-27H.
What are the key properties of 2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole?
2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole has a molecular weight of 641.80 g/mol, XLogP of 12.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9-phenanthren-2-ylcarbazol-4-yl)carbazol-9-yl]-1,3-benzothiazole is sourced from PubChem (CID 163890818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).