4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C45H27N5S — CID 118517008

IUPAC4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cnc5sc6ncc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)nc6c5c4)ccc32)cc1
InChIInChI=1S/C45H27N5S/c1-3-11-31(12-4-1)49-39-17-9-7-15-33(39)35-23-28(19-21-41(35)49)30-25-37-43-45(51-44(37)46-26-30)47-27-38(48-43)29-20-22-42-36(24-29)34-16-8-10-18-40(34)50(42)32-13-5-2-6-14-32/h1-27H
InChIKeyOVZPZMMCWIEXJO-UHFFFAOYSA-N
MW669.81 g/mol
LogP11.77
Rot. Bonds4

About 4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 118517008) has the molecular formula C45H27N5S and a molecular weight of 669.81 g/mol. Its IUPAC name is 4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID118517008
Molecular FormulaC45H27N5S
Molecular Weight669.81 g/mol
Exact Mass669.20
IUPAC Name4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cnc5sc6ncc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)nc6c5c4)ccc32)cc1
InChIInChI=1S/C45H27N5S/c1-3-11-31(12-4-1)49-39-17-9-7-15-33(39)35-23-28(19-21-41(35)49)30-25-37-43-45(51-44(37)46-26-30)47-27-38(48-43)29-20-22-42-36(24-29)34-16-8-10-18-40(34)50(42)32-13-5-2-6-14-32/h1-27H
InChIKeyOVZPZMMCWIEXJO-UHFFFAOYSA-N
XLogP11.77
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Related Compounds

3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064112
3-[3-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 159743205
6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 118682663
9-phenyl-3-[5-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]-2-pyridinyl]carbazole
CID 56943928
9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-3-pyridinyl]carbazole
CID 141339083
3-[3-[3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064106
3-[3-[6-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063863
3-[4-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063888
4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 160866422
3-[3-[5-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063733
3-[4-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063891
1,4-diphenyl-9-(9-phenylcarbazol-3-yl)pyrazino[2,3-f]quinoxaline-2,3-dione
CID 122491309

Frequently Asked Questions

What is the IUPAC name of 4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 118517008) is 4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1ccc(-n2c3ccccc3c3cc(-c4cnc5sc6ncc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)nc6c5c4)ccc32)cc1.
What is the InChIKey of 4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is OVZPZMMCWIEXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5S/c1-3-11-31(12-4-1)49-39-17-9-7-15-33(39)35-23-28(19-21-41(35)49)30-25-37-43-45(51-44(37)46-26-30)47-27-38(48-43)29-20-22-42-36(24-29)34-16-8-10-18-40(34)50(42)32-13-5-2-6-14-32/h1-27H.
What are the key properties of 4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 669.81 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 118517008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).