3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline

C57H42N4OS — CID 146489155

IUPAC3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline
SMILESCC1CC(c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)C(C)C=C1c1nc2cc(-c3cccc4c3-c3ccccc3OC4)ccc2c2c1sc1ccccc12
InChIInChI=1S/C57H42N4OS/c1-34-29-46(35(2)28-45(34)37-22-20-36(21-23-37)40-31-50(47-16-7-9-26-58-47)60-51(32-40)48-17-8-10-27-59-48)56-57-55(44-14-4-6-19-53(44)63-57)42-25-24-38(30-49(42)61-56)41-15-11-12-39-33-62-52-18-5-3-13-43(52)54(39)41/h3-27,29-32,34-35,45H,28,33H2,1-2H3
InChIKeyQSZIUQNFBGXRPV-UHFFFAOYSA-N
MW831.06 g/mol
LogP14.86
Rot. Bonds6

About 3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline

3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 146489155) has the molecular formula C57H42N4OS and a molecular weight of 831.06 g/mol. Its IUPAC name is 3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID146489155
Molecular FormulaC57H42N4OS
Molecular Weight831.06 g/mol
Exact Mass830.31
IUPAC Name3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline
SMILESCC1CC(c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)C(C)C=C1c1nc2cc(-c3cccc4c3-c3ccccc3OC4)ccc2c2c1sc1ccccc12
InChIInChI=1S/C57H42N4OS/c1-34-29-46(35(2)28-45(34)37-22-20-36(21-23-37)40-31-50(47-16-7-9-26-58-47)60-51(32-40)48-17-8-10-27-59-48)56-57-55(44-14-4-6-19-53(44)63-57)42-25-24-38(30-49(42)61-56)41-15-11-12-39-33-62-52-18-5-3-13-43(52)54(39)41/h3-27,29-32,34-35,45H,28,33H2,1-2H3
InChIKeyQSZIUQNFBGXRPV-UHFFFAOYSA-N
XLogP14.86
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.06
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline (CID 146489155) is 3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline is CC1CC(c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)C(C)C=C1c1nc2cc(-c3cccc4c3-c3ccccc3OC4)ccc2c2c1sc1ccccc12.
What is the InChIKey of 3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is QSZIUQNFBGXRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N4OS/c1-34-29-46(35(2)28-45(34)37-22-20-36(21-23-37)40-31-50(47-16-7-9-26-58-47)60-51(32-40)48-17-8-10-27-59-48)56-57-55(44-14-4-6-19-53(44)63-57)42-25-24-38(30-49(42)61-56)41-15-11-12-39-33-62-52-18-5-3-13-43(52)54(39)41/h3-27,29-32,34-35,45H,28,33H2,1-2H3.
What are the key properties of 3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline?
3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 831.06 g/mol, XLogP of 14.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6H-benzo[c]chromen-10-yl)-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dimethylcyclohexen-1-yl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 146489155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).