1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine

C48H42N4O2 — CID 176782200

IUPAC1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
SMILESCc1cc(C)c(Nc2ccccc2Nc2cccc(Oc3ccc4c5ccc6oc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c(C)c1
InChIInChI=1S/C48H42N4O2/c1-29-24-30(2)46(31(3)25-29)51-40-16-9-8-15-39(40)50-33-12-11-13-34(27-33)53-35-18-19-36-37-20-21-43-45(38-14-7-10-17-42(38)54-43)47(37)52(41(36)28-35)44-26-32(22-23-49-44)48(4,5)6/h7-28,50-51H,1-6H3
InChIKeyLEGXIILBOWDHTA-UHFFFAOYSA-N
MW706.89 g/mol
LogP13.58
Rot. Bonds7

About 1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine

1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine (PubChem CID 176782200) has the molecular formula C48H42N4O2 and a molecular weight of 706.89 g/mol. Its IUPAC name is 1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
PubChem CID176782200
Molecular FormulaC48H42N4O2
Molecular Weight706.89 g/mol
Exact Mass706.33
IUPAC Name1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
SMILESCc1cc(C)c(Nc2ccccc2Nc2cccc(Oc3ccc4c5ccc6oc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c(C)c1
InChIInChI=1S/C48H42N4O2/c1-29-24-30(2)46(31(3)25-29)51-40-16-9-8-15-39(40)50-33-12-11-13-34(27-33)53-35-18-19-36-37-20-21-43-45(38-14-7-10-17-42(38)54-43)47(37)52(41(36)28-35)44-26-32(22-23-49-44)48(4,5)6/h7-28,50-51H,1-6H3
InChIKeyLEGXIILBOWDHTA-UHFFFAOYSA-N
XLogP13.58
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 513.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine with MolForge

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Related Compounds

1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N,4,5-tris(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 176782780
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-(trideuteriomethyl)benzene-1,2-diamine
CID 164725490
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-phenylcarbazol-1-yl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 176781972
1-N-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine
CID 176844591
12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole
CID 176782972
3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-methyl-2H-[1]benzofuro[3,2-e]benzimidazole
CID 155794780
3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole
CID 176783118
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
10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazole
CID 170677126
9-(4-tert-butyl-2-pyridinyl)-2-[1-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]dibenzofuran-3-yl]oxycarbazole
CID 170524035
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine
CID 169294312
3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline
CID 176783899

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine?
The IUPAC name of 1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine (CID 176782200) is 1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine is Cc1cc(C)c(Nc2ccccc2Nc2cccc(Oc3ccc4c5ccc6oc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c(C)c1.
What is the InChIKey of 1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine?
The InChIKey is LEGXIILBOWDHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4O2/c1-29-24-30(2)46(31(3)25-29)51-40-16-9-8-15-39(40)50-33-12-11-13-34(27-33)53-35-18-19-36-37-20-21-43-45(38-14-7-10-17-42(38)54-43)47(37)52(41(36)28-35)44-26-32(22-23-49-44)48(4,5)6/h7-28,50-51H,1-6H3.
What are the key properties of 1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine?
1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine has a molecular weight of 706.89 g/mol, XLogP of 13.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 176782200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).