2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole

C47H56N4O — CID 161303164

IUPAC2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
SMILESCCCCc1c([C@H]2C(C)=C[C@H](C)C[C@@H]2C)c(C)nn1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(CCC)ccn4)c3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C47H56N4O/c1-10-12-17-42-46(45-31(4)23-30(3)24-32(45)5)33(6)49-51(42)36-26-35(47(7,8)9)27-38(28-36)52-37-19-20-40-39-16-13-14-18-41(39)50(43(40)29-37)44-25-34(15-11-2)21-22-48-44/h13-14,16,18-23,25-30,32,45H,10-12,15,17,24H2,1-9H3/t30-,32-,45-/m0/s1
InChIKeyCVXJSAIFXDLMSC-YMZJSSRLSA-N
MW692.99 g/mol
LogP12.76
Rot. Bonds10

About 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole (PubChem CID 161303164) has the molecular formula C47H56N4O and a molecular weight of 692.99 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
PubChem CID161303164
Molecular FormulaC47H56N4O
Molecular Weight692.99 g/mol
Exact Mass692.45
IUPAC Name2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
SMILESCCCCc1c([C@H]2C(C)=C[C@H](C)C[C@@H]2C)c(C)nn1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(CCC)ccn4)c3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C47H56N4O/c1-10-12-17-42-46(45-31(4)23-30(3)24-32(45)5)33(6)49-51(42)36-26-35(47(7,8)9)27-38(28-36)52-37-19-20-40-39-16-13-14-18-41(39)50(43(40)29-37)44-25-34(15-11-2)21-22-48-44/h13-14,16,18-23,25-30,32,45H,10-12,15,17,24H2,1-9H3/t30-,32-,45-/m0/s1
InChIKeyCVXJSAIFXDLMSC-YMZJSSRLSA-N
XLogP12.76
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.99
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole with MolForge

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Launch Full Analysis

Related Compounds

2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
CID 160645402
2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
CID 153417183
2-[3-tert-butyl-5-[3,5-dipropyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153416223
2-[3-tert-butyl-5-[3-methyl-5-phenyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153417736
2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153416031
2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417710
2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
CID 153416075
2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417006
2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153416301
2-[3-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417035
2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
CID 153417756
2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153416990

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole (CID 161303164) is 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole is CCCCc1c([C@H]2C(C)=C[C@H](C)C[C@@H]2C)c(C)nn1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(CCC)ccn4)c3c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole?
The InChIKey is CVXJSAIFXDLMSC-YMZJSSRLSA-N. The full InChI is InChI=1S/C47H56N4O/c1-10-12-17-42-46(45-31(4)23-30(3)24-32(45)5)33(6)49-51(42)36-26-35(47(7,8)9)27-38(28-36)52-37-19-20-40-39-16-13-14-18-41(39)50(43(40)29-37)44-25-34(15-11-2)21-22-48-44/h13-14,16,18-23,25-30,32,45H,10-12,15,17,24H2,1-9H3/t30-,32-,45-/m0/s1.
What are the key properties of 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole?
2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole has a molecular weight of 692.99 g/mol, XLogP of 12.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole is sourced from PubChem (CID 161303164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).