4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile

C42H20F4N6 — CID 88853110

IUPAC4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile
SMILES[C-]#[N+]c1cc(F)c(-c2ccc3c(c2)c2ncccc2n3-c2cccc(-n3c4ccc(-c5c(F)cc(C#N)cc5F)cc4c4ncccc43)c2)c(F)c1
InChIInChI=1S/C42H20F4N6/c1-48-26-19-33(45)40(34(46)20-26)25-10-12-36-30(18-25)42-38(8-4-14-50-42)52(36)28-6-2-5-27(21-28)51-35-11-9-24(17-29(35)41-37(51)7-3-13-49-41)39-31(43)15-23(22-47)16-32(39)44/h2-21H
InChIKeySZJVGOJDPOHKJY-UHFFFAOYSA-N
MW684.66 g/mol
LogP10.98
Rot. Bonds4

About 4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile

4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile (PubChem CID 88853110) has the molecular formula C42H20F4N6 and a molecular weight of 684.66 g/mol. Its IUPAC name is 4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile
PubChem CID88853110
Molecular FormulaC42H20F4N6
Molecular Weight684.66 g/mol
Exact Mass684.17
IUPAC Name4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile
SMILES[C-]#[N+]c1cc(F)c(-c2ccc3c(c2)c2ncccc2n3-c2cccc(-n3c4ccc(-c5c(F)cc(C#N)cc5F)cc4c4ncccc43)c2)c(F)c1
InChIInChI=1S/C42H20F4N6/c1-48-26-19-33(45)40(34(46)20-26)25-10-12-36-30(18-25)42-38(8-4-14-50-42)52(36)28-6-2-5-27(21-28)51-35-11-9-24(17-29(35)41-37(51)7-3-13-49-41)39-31(43)15-23(22-47)16-32(39)44/h2-21H
InChIKeySZJVGOJDPOHKJY-UHFFFAOYSA-N
XLogP10.98
TPSA63.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.66
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile (CID 88853110) is 4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile is [C-]#[N+]c1cc(F)c(-c2ccc3c(c2)c2ncccc2n3-c2cccc(-n3c4ccc(-c5c(F)cc(C#N)cc5F)cc4c4ncccc43)c2)c(F)c1.
What is the InChIKey of 4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile?
The InChIKey is SZJVGOJDPOHKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20F4N6/c1-48-26-19-33(45)40(34(46)20-26)25-10-12-36-30(18-25)42-38(8-4-14-50-42)52(36)28-6-2-5-27(21-28)51-35-11-9-24(17-29(35)41-37(51)7-3-13-49-41)39-31(43)15-23(22-47)16-32(39)44/h2-21H.
What are the key properties of 4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile?
4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile has a molecular weight of 684.66 g/mol, XLogP of 10.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[8-(2,6-difluoro-4-isocyanophenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 88853110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).