7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium

C41H35N4O+ — CID 170930544

IUPAC7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium
SMILESC[N+]1=CN(c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C41H35N4O/c1-41(2,3)28-22-23-42-40(24-28)45-38-19-10-7-16-34(38)35-21-20-31(26-39(35)45)46-30-13-11-12-29(25-30)44-27-43(4)36-17-8-5-14-32(36)33-15-6-9-18-37(33)44/h5-27H,1-4H3/q+1
InChIKeyAKKGSBZMSSQKOQ-UHFFFAOYSA-N
MW599.76 g/mol
LogP10.39
Rot. Bonds4

About 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium

7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium (PubChem CID 170930544) has the molecular formula C41H35N4O+ and a molecular weight of 599.76 g/mol. Its IUPAC name is 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium.

Molecular Properties

Compound Name7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium
PubChem CID170930544
Molecular FormulaC41H35N4O+
Molecular Weight599.76 g/mol
Exact Mass599.28
IUPAC Name7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium
SMILESC[N+]1=CN(c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C41H35N4O/c1-41(2,3)28-22-23-42-40(24-28)45-38-19-10-7-16-34(38)35-21-20-31(26-39(35)45)46-30-13-11-12-29(25-30)44-27-43(4)36-17-8-5-14-32(36)33-15-6-9-18-37(33)44/h5-27H,1-4H3/q+1
InChIKeyAKKGSBZMSSQKOQ-UHFFFAOYSA-N
XLogP10.39
TPSA33.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide
CID 170930562
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole
CID 154483088
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxyimidazol-3-ium-1-yl)phenoxy]carbazole;platinum(2+)
CID 175822532
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
CID 159074989
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-(4-tert-butyl-2-pyridinyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 176782573
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole
CID 166029298
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176782620
9-(4-tert-butyl-2-pyridinyl)-2-(3-imidazo[1,2-a]imidazol-7-ylphenoxy)carbazole
CID 169289244
2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 167415388
CID 168743623
CID 168743623

Frequently Asked Questions

What is the IUPAC name of 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium?
The IUPAC name of 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium (CID 170930544) is 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium.
What is the SMILES notation for 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium?
The canonical SMILES for 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium is C[N+]1=CN(c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc2-c2ccccc21.
What is the InChIKey of 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium?
The InChIKey is AKKGSBZMSSQKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N4O/c1-41(2,3)28-22-23-42-40(24-28)45-38-19-10-7-16-34(38)35-21-20-31(26-39(35)45)46-30-13-11-12-29(25-30)44-27-43(4)36-17-8-5-14-32(36)33-15-6-9-18-37(33)44/h5-27H,1-4H3/q+1.
What are the key properties of 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium?
7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium has a molecular weight of 599.76 g/mol, XLogP of 10.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium is sourced from PubChem (CID 170930544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).