5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole

C49H32N2OS — CID 126695377

IUPAC5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole
SMILESCC12Oc3ccccc3C1C=Cc1c2c2ccccc2n1-c1ccccc1-c1ccccc1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C49H32N2OS/c1-49-37(34-17-6-12-24-44(34)52-49)27-29-43-47(49)36-19-5-11-23-41(36)51(43)39-21-9-3-15-31(39)30-14-2-8-20-38(30)50-40-22-10-4-18-35(40)46-42(50)28-26-33-32-16-7-13-25-45(32)53-48(33)46/h2-29,37H,1H3
InChIKeyYLTIEQNPVRCUMV-UHFFFAOYSA-N
MW696.88 g/mol
LogP13.18
Rot. Bonds3

About 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole

5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole (PubChem CID 126695377) has the molecular formula C49H32N2OS and a molecular weight of 696.88 g/mol. Its IUPAC name is 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole
PubChem CID126695377
Molecular FormulaC49H32N2OS
Molecular Weight696.88 g/mol
Exact Mass696.22
IUPAC Name5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole
SMILESCC12Oc3ccccc3C1C=Cc1c2c2ccccc2n1-c1ccccc1-c1ccccc1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C49H32N2OS/c1-49-37(34-17-6-12-24-44(34)52-49)27-29-43-47(49)36-19-5-11-23-41(36)51(43)39-21-9-3-15-31(39)30-14-2-8-20-38(30)50-40-22-10-4-18-35(40)46-42(50)28-26-33-32-16-7-13-25-45(32)53-48(33)46/h2-29,37H,1H3
InChIKeyYLTIEQNPVRCUMV-UHFFFAOYSA-N
XLogP13.18
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole (CID 126695377) is 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole is CC12Oc3ccccc3C1C=Cc1c2c2ccccc2n1-c1ccccc1-c1ccccc1-n1c2ccccc2c2c3sc4ccccc4c3ccc21.
What is the InChIKey of 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole?
The InChIKey is YLTIEQNPVRCUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2OS/c1-49-37(34-17-6-12-24-44(34)52-49)27-29-43-47(49)36-19-5-11-23-41(36)51(43)39-21-9-3-15-31(39)30-14-2-8-20-38(30)50-40-22-10-4-18-35(40)46-42(50)28-26-33-32-16-7-13-25-45(32)53-48(33)46/h2-29,37H,1H3.
What are the key properties of 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole?
5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole has a molecular weight of 696.88 g/mol, XLogP of 13.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12a-methyl-7aH-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 126695377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).