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

C51H46N4O — CID 176735542

IUPAC5-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
SMILESCC(C)(C)Nc1cc2c(cc1Nc1cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c1)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C51H46N4O/c1-50(2,3)31-24-25-52-47(26-31)55-45-21-12-11-16-35(45)36-23-22-34(28-46(36)55)56-33-15-13-14-32(27-33)53-43-29-41-42(30-44(43)54-51(4,5)6)49-39-19-9-7-17-37(39)48(41)38-18-8-10-20-40(38)49/h7-30,48-49,53-54H,1-6H3
InChIKeyGYGFYHHTGXAFMB-UHFFFAOYSA-N
MW730.96 g/mol
LogP13.21
Rot. Bonds6

About 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

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 (PubChem CID 176735542) has the molecular formula C51H46N4O and a molecular weight of 730.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID176735542
Molecular FormulaC51H46N4O
Molecular Weight730.96 g/mol
Exact Mass730.37
IUPAC Name5-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
SMILESCC(C)(C)Nc1cc2c(cc1Nc1cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c1)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C51H46N4O/c1-50(2,3)31-24-25-52-47(26-31)55-45-21-12-11-16-35(45)36-23-22-34(28-46(36)55)56-33-15-13-14-32(27-33)53-43-29-41-42(30-44(43)54-51(4,5)6)49-39-19-9-7-17-37(39)48(41)38-18-8-10-20-40(38)49/h7-30,48-49,53-54H,1-6H3
InChIKeyGYGFYHHTGXAFMB-UHFFFAOYSA-N
XLogP13.21
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.96
LogP ≤ 513.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]oxyphenyl]-2-N,4,5-tris(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 176782780
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
3-N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyridine-2,3-diamine
CID 176782540
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
2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide
CID 166808421
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
9-(4-tert-butyl-2-pyridinyl)-2-(3-imidazo[1,2-a]imidazol-7-ylphenoxy)carbazole
CID 169289244
CID 177303419
CID 177303419
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole
CID 154483088
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Nc1cc2c(cc1Nc1cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c1)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 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?
The InChIKey is GYGFYHHTGXAFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N4O/c1-50(2,3)31-24-25-52-47(26-31)55-45-21-12-11-16-35(45)36-23-22-34(28-46(36)55)56-33-15-13-14-32(27-33)53-43-29-41-42(30-44(43)54-51(4,5)6)49-39-19-9-7-17-37(39)48(41)38-18-8-10-20-40(38)49/h7-30,48-49,53-54H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 730.96 g/mol, XLogP of 13.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176735542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).