5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene

C34H18N12S2 — CID 135252633

IUPAC5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
SMILESc1cc2c(ccn2-c2ccc3c(c2)ncn3-c2nc3nc4nc(-n5cnc6cc(-n7ccc8cnccc87)ccc65)sc4nc3s2)cn1
InChIInChI=1S/C34H18N12S2/c1-3-27-23(13-21(1)43-11-7-19-15-35-9-5-25(19)43)37-17-45(27)33-40-29-31(47-33)42-32-30(39-29)41-34(48-32)46-18-38-24-14-22(2-4-28(24)46)44-12-8-20-16-36-10-6-26(20)44/h1-18H
InChIKeyQUWUNIOXLSREHK-UHFFFAOYSA-N
MW658.74 g/mol
LogP7.05
Rot. Bonds4

About 5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene

5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene (PubChem CID 135252633) has the molecular formula C34H18N12S2 and a molecular weight of 658.74 g/mol. Its IUPAC name is 5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene.

Molecular Properties

Compound Name5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
PubChem CID135252633
Molecular FormulaC34H18N12S2
Molecular Weight658.74 g/mol
Exact Mass658.12
IUPAC Name5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
SMILESc1cc2c(ccn2-c2ccc3c(c2)ncn3-c2nc3nc4nc(-n5cnc6cc(-n7ccc8cnccc87)ccc65)sc4nc3s2)cn1
InChIInChI=1S/C34H18N12S2/c1-3-27-23(13-21(1)43-11-7-19-15-35-9-5-25(19)43)37-17-45(27)33-40-29-31(47-33)42-32-30(39-29)41-34(48-32)46-18-38-24-14-22(2-4-28(24)46)44-12-8-20-16-36-10-6-26(20)44/h1-18H
InChIKeyQUWUNIOXLSREHK-UHFFFAOYSA-N
XLogP7.05
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
The IUPAC name of 5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene (CID 135252633) is 5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene.
What is the SMILES notation for 5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
The canonical SMILES for 5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene is c1cc2c(ccn2-c2ccc3c(c2)ncn3-c2nc3nc4nc(-n5cnc6cc(-n7ccc8cnccc87)ccc65)sc4nc3s2)cn1.
What is the InChIKey of 5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
The InChIKey is QUWUNIOXLSREHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N12S2/c1-3-27-23(13-21(1)43-11-7-19-15-35-9-5-25(19)43)37-17-45(27)33-40-29-31(47-33)42-32-30(39-29)41-34(48-32)46-18-38-24-14-22(2-4-28(24)46)44-12-8-20-16-36-10-6-26(20)44/h1-18H.
What are the key properties of 5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene has a molecular weight of 658.74 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis(5-pyrrolo[3,2-c]pyridin-1-ylbenzimidazol-1-yl)-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene is sourced from PubChem (CID 135252633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).