1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene

C42H34N4S — CID 59793432

IUPAC1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
SMILESCC12CCC(c3nc4c(-c5ccc6c(ccn6-c6ccccc6)c5)sc(-c5ccc6c(ccn6-c6ccccc6)c5)c4nc31)C2(C)C
InChIInChI=1S/C42H34N4S/c1-41(2)32-18-21-42(41,3)40-35(32)43-36-37(44-40)39(29-15-17-34-27(25-29)20-23-46(34)31-12-8-5-9-13-31)47-38(36)28-14-16-33-26(24-28)19-22-45(33)30-10-6-4-7-11-30/h4-17,19-20,22-25,32H,18,21H2,1-3H3
InChIKeyFXBCOXAWDKMOQA-UHFFFAOYSA-N
MW626.83 g/mol
LogP11.09
Rot. Bonds4

About 1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene

1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene (PubChem CID 59793432) has the molecular formula C42H34N4S and a molecular weight of 626.83 g/mol. Its IUPAC name is 1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene.

Molecular Properties

Compound Name1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
PubChem CID59793432
Molecular FormulaC42H34N4S
Molecular Weight626.83 g/mol
Exact Mass626.25
IUPAC Name1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
SMILESCC12CCC(c3nc4c(-c5ccc6c(ccn6-c6ccccc6)c5)sc(-c5ccc6c(ccn6-c6ccccc6)c5)c4nc31)C2(C)C
InChIInChI=1S/C42H34N4S/c1-41(2)32-18-21-42(41,3)40-35(32)43-36-37(44-40)39(29-15-17-34-27(25-29)20-23-46(34)31-12-8-5-9-13-31)47-38(36)28-14-16-33-26(24-28)19-22-45(33)30-10-6-4-7-11-30/h4-17,19-20,22-25,32H,18,21H2,1-3H3
InChIKeyFXBCOXAWDKMOQA-UHFFFAOYSA-N
XLogP11.09
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The IUPAC name of 1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene (CID 59793432) is 1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene.
What is the SMILES notation for 1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The canonical SMILES for 1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene is CC12CCC(c3nc4c(-c5ccc6c(ccn6-c6ccccc6)c5)sc(-c5ccc6c(ccn6-c6ccccc6)c5)c4nc31)C2(C)C.
What is the InChIKey of 1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The InChIKey is FXBCOXAWDKMOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4S/c1-41(2)32-18-21-42(41,3)40-35(32)43-36-37(44-40)39(29-15-17-34-27(25-29)20-23-46(34)31-12-8-5-9-13-31)47-38(36)28-14-16-33-26(24-28)19-22-45(33)30-10-6-4-7-11-30/h4-17,19-20,22-25,32H,18,21H2,1-3H3.
What are the key properties of 1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene has a molecular weight of 626.83 g/mol, XLogP of 11.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,14,14-trimethyl-5,7-bis(1-phenylindol-5-yl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene is sourced from PubChem (CID 59793432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).