N-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride

C34H30ClN5 — CID 177249061

IUPACN-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Nc4cccc(-[n+]5c[nH]c6ccccc65)c4)cc32)c1.[Cl-]
InChIInChI=1S/C34H29N5.ClH/c1-34(2,3)23-17-18-35-33(19-23)39-30-13-6-4-11-27(30)28-16-15-25(21-32(28)39)37-24-9-8-10-26(20-24)38-22-36-29-12-5-7-14-31(29)38;/h4-22,37H,1-3H3;1H
InChIKeyACYSZFUSNADAPI-UHFFFAOYSA-N
MW544.10 g/mol
LogP4.98
Rot. Bonds4

About N-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride

N-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride (PubChem CID 177249061) has the molecular formula C34H30ClN5 and a molecular weight of 544.10 g/mol. Its IUPAC name is N-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride.

Molecular Properties

Compound NameN-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride
PubChem CID177249061
Molecular FormulaC34H30ClN5
Molecular Weight544.10 g/mol
Exact Mass543.22
IUPAC NameN-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Nc4cccc(-[n+]5c[nH]c6ccccc65)c4)cc32)c1.[Cl-]
InChIInChI=1S/C34H29N5.ClH/c1-34(2,3)23-17-18-35-33(19-23)39-30-13-6-4-11-27(30)28-16-15-25(21-32(28)39)37-24-9-8-10-26(20-24)38-22-36-29-12-5-7-14-31(29)38;/h4-22,37H,1-3H3;1H
InChIKeyACYSZFUSNADAPI-UHFFFAOYSA-N
XLogP4.98
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.10
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
5-(4-tert-butyl-2-pyridinyl)-7H-indolo[2,3-b]carbazole
CID 164823619
N-(4-tert-butylphenyl)-9-pyridin-2-ylcarbazol-2-amine
CID 170933731
2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole
CID 172634674
9-pyridin-2-yl-N-(9-pyridin-2-ylcarbazol-2-yl)carbazol-2-amine
CID 137412781
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-(trideuteriomethyl)benzene-1,2-diamine
CID 164725490
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride
CID 138559336
2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine
CID 176871528
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
9-pyridin-2-yl-N-(3-pyridin-2-ylphenyl)carbazol-2-amine
CID 134212706
5-N-tert-butyl-4-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-4,5-diamine
CID 176735542
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 168813456

Frequently Asked Questions

What is the IUPAC name of N-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride?
The IUPAC name of N-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride (CID 177249061) is N-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride.
What is the SMILES notation for N-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride?
The canonical SMILES for N-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Nc4cccc(-[n+]5c[nH]c6ccccc65)c4)cc32)c1.[Cl-].
What is the InChIKey of N-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride?
The InChIKey is ACYSZFUSNADAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5.ClH/c1-34(2,3)23-17-18-35-33(19-23)39-30-13-6-4-11-27(30)28-16-15-25(21-32(28)39)37-24-9-8-10-26(20-24)38-22-36-29-12-5-7-14-31(29)38;/h4-22,37H,1-3H3;1H.
What are the key properties of N-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride?
N-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride has a molecular weight of 544.10 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3H-benzimidazol-1-ium-1-yl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-amine chloride is sourced from PubChem (CID 177249061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).