3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline

C45H27N3S — CID 129134226

IUPAC3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(cnc6c7ccccc7sc56)c4)ccc32)cc1
InChIInChI=1S/C45H27N3S/c1-2-10-31(11-3-1)47-39-15-7-4-12-34(39)37-25-28(18-22-41(37)47)29-19-23-42-38(26-29)35-13-5-8-16-40(35)48(42)32-20-21-33-30(24-32)27-46-44-36-14-6-9-17-43(36)49-45(33)44/h1-27H
InChIKeyCOGWSKHJFKFEMO-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.46
Rot. Bonds3

About 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline

3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 129134226) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline
PubChem CID129134226
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(cnc6c7ccccc7sc56)c4)ccc32)cc1
InChIInChI=1S/C45H27N3S/c1-2-10-31(11-3-1)47-39-15-7-4-12-34(39)37-25-28(18-22-41(37)47)29-19-23-42-38(26-29)35-13-5-8-16-40(35)48(42)32-20-21-33-30(24-32)27-46-44-36-14-6-9-17-43(36)49-45(33)44/h1-27H
InChIKeyCOGWSKHJFKFEMO-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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline (CID 129134226) is 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(cnc6c7ccccc7sc56)c4)ccc32)cc1.
What is the InChIKey of 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is COGWSKHJFKFEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-2-10-31(11-3-1)47-39-15-7-4-12-34(39)37-25-28(18-22-41(37)47)29-19-23-42-38(26-29)35-13-5-8-16-40(35)48(42)32-20-21-33-30(24-32)27-46-44-36-14-6-9-17-43(36)49-45(33)44/h1-27H.
What are the key properties of 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline?
3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline 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 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 129134226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).