4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene

C30H20N4S — CID 118569395

IUPAC4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
SMILESCc1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5sccc5c5nc(C)[nH]c65)cc4ccc32)[nH]1
InChIInChI=1S/C30H20N4S/c1-15-31-26-10-9-21-20-6-3-17(13-19(20)5-8-22(21)27(26)32-15)18-4-7-23-25(14-18)30-24(11-12-35-30)29-28(23)33-16(2)34-29/h3-14H,1-2H3,(H,31,32)(H,33,34)
InChIKeyCQRKRTZJPBZUKL-UHFFFAOYSA-N
MW468.59 g/mol
LogP8.40
Rot. Bonds1

About 4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene

4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene (PubChem CID 118569395) has the molecular formula C30H20N4S and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene.

Molecular Properties

Compound Name4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
PubChem CID118569395
Molecular FormulaC30H20N4S
Molecular Weight468.59 g/mol
Exact Mass468.14
IUPAC Name4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
SMILESCc1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5sccc5c5nc(C)[nH]c65)cc4ccc32)[nH]1
InChIInChI=1S/C30H20N4S/c1-15-31-26-10-9-21-20-6-3-17(13-19(20)5-8-22(21)27(26)32-15)18-4-7-23-25(14-18)30-24(11-12-35-30)29-28(23)33-16(2)34-29/h3-14H,1-2H3,(H,31,32)(H,33,34)
InChIKeyCQRKRTZJPBZUKL-UHFFFAOYSA-N
XLogP8.40
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene?
The IUPAC name of 4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene (CID 118569395) is 4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene.
What is the SMILES notation for 4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene?
The canonical SMILES for 4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene is Cc1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5sccc5c5nc(C)[nH]c65)cc4ccc32)[nH]1.
What is the InChIKey of 4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene?
The InChIKey is CQRKRTZJPBZUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4S/c1-15-31-26-10-9-21-20-6-3-17(13-19(20)5-8-22(21)27(26)32-15)18-4-7-23-25(14-18)30-24(11-12-35-30)29-28(23)33-16(2)34-29/h3-14H,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene?
4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene has a molecular weight of 468.59 g/mol, XLogP of 8.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene is sourced from PubChem (CID 118569395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).