N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine

C68H60N2O — CID 174335023

IUPACN-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2cccc(-c3ccccc3)c2)ccc1-c1cc2cc3oc4cc(N(c5ccc(-c6ccccc6)cc5)c5cccc(C(C)(C)C)c5)ccc4c3cc2cc1C
InChIInChI=1S/C68H60N2O/c1-45-37-51-41-64-62-36-34-60(70(58-24-16-22-54(43-58)68(6,7)8)55-29-25-49(26-30-55)47-17-11-9-12-18-47)44-66(62)71-65(64)42-52(51)40-63(45)61-35-33-59(38-46(61)2)69(56-31-27-53(28-32-56)67(3,4)5)57-23-15-21-50(39-57)48-19-13-10-14-20-48/h9-44H,1-8H3
InChIKeyCZLFMCOCKLSKIJ-UHFFFAOYSA-N
MW921.24 g/mol
LogP19.89
Rot. Bonds9

About N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine

N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine (PubChem CID 174335023) has the molecular formula C68H60N2O and a molecular weight of 921.24 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine.

Molecular Properties

Compound NameN-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine
PubChem CID174335023
Molecular FormulaC68H60N2O
Molecular Weight921.24 g/mol
Exact Mass920.47
IUPAC NameN-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2cccc(-c3ccccc3)c2)ccc1-c1cc2cc3oc4cc(N(c5ccc(-c6ccccc6)cc5)c5cccc(C(C)(C)C)c5)ccc4c3cc2cc1C
InChIInChI=1S/C68H60N2O/c1-45-37-51-41-64-62-36-34-60(70(58-24-16-22-54(43-58)68(6,7)8)55-29-25-49(26-30-55)47-17-11-9-12-18-47)44-66(62)71-65(64)42-52(51)40-63(45)61-35-33-59(38-46(61)2)69(56-31-27-53(28-32-56)67(3,4)5)57-23-15-21-50(39-57)48-19-13-10-14-20-48/h9-44H,1-8H3
InChIKeyCZLFMCOCKLSKIJ-UHFFFAOYSA-N
XLogP19.89
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.24
LogP ≤ 519.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753229
10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-bis(4-phenylphenyl)-13-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3,5,7(12),8,10,14,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine
CID 164840282
7-N,19-N-bis[7-(3-tert-butylphenyl)-9-(3,5-ditert-butylphenyl)carbazol-2-yl]-7-N,19-N-diphenyl-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine
CID 156529557
7-N,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753310
N,N-bis[4-(4-tert-butylphenyl)phenyl]phenanthren-2-amine;N,N-bis(4-phenylphenyl)phenanthren-2-amine;N-phenanthren-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 164956359
7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753134
17-N-[4-[3-(4-tert-butyl-N-[17-(4-tert-butyl-N-(2-phenylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)-4-phenylphenyl]phenyl]-7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N-phenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 167079081
7-N,7-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,19-diamine
CID 155007853
N-(4-phenylphenyl)-N-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 118924585
N-[3-(4-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 121311330
17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753193
17-N-(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-7-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753249

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine?
The IUPAC name of N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine (CID 174335023) is N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine.
What is the SMILES notation for N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine?
The canonical SMILES for N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2cccc(-c3ccccc3)c2)ccc1-c1cc2cc3oc4cc(N(c5ccc(-c6ccccc6)cc5)c5cccc(C(C)(C)C)c5)ccc4c3cc2cc1C.
What is the InChIKey of N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine?
The InChIKey is CZLFMCOCKLSKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H60N2O/c1-45-37-51-41-64-62-36-34-60(70(58-24-16-22-54(43-58)68(6,7)8)55-29-25-49(26-30-55)47-17-11-9-12-18-47)44-66(62)71-65(64)42-52(51)40-63(45)61-35-33-59(38-46(61)2)69(56-31-27-53(28-32-56)67(3,4)5)57-23-15-21-50(39-57)48-19-13-10-14-20-48/h9-44H,1-8H3.
What are the key properties of N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine?
N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine has a molecular weight of 921.24 g/mol, XLogP of 19.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylphenyl)-8-[4-(4-tert-butyl-N-(3-phenylphenyl)anilino)-2-methylphenyl]-9-methyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine is sourced from PubChem (CID 174335023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).