N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine

C46H40N2OS — CID 177279179

IUPACN-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
SMILESCC(C)(C)c1ccc(N(c2cccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c2)c2csc3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C46H40N2OS/c1-45(2,3)29-18-21-31(22-19-29)47(39-28-50-42-25-20-30(26-37(39)42)46(4,5)6)32-12-11-13-33(27-32)48-38-16-9-7-14-34(38)35-23-24-41-43(44(35)48)36-15-8-10-17-40(36)49-41/h7-28H,1-6H3
InChIKeyZUKMQRPORCEVDH-UHFFFAOYSA-N
MW668.91 g/mol
LogP13.96
Rot. Bonds4

About N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine

N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine (PubChem CID 177279179) has the molecular formula C46H40N2OS and a molecular weight of 668.91 g/mol. Its IUPAC name is N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
PubChem CID177279179
Molecular FormulaC46H40N2OS
Molecular Weight668.91 g/mol
Exact Mass668.29
IUPAC NameN-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
SMILESCC(C)(C)c1ccc(N(c2cccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c2)c2csc3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C46H40N2OS/c1-45(2,3)29-18-21-31(22-19-29)47(39-28-50-42-25-20-30(26-37(39)42)46(4,5)6)32-12-11-13-33(27-32)48-38-16-9-7-14-34(38)35-23-24-41-43(44(35)48)36-15-8-10-17-40(36)49-41/h7-28H,1-6H3
InChIKeyZUKMQRPORCEVDH-UHFFFAOYSA-N
XLogP13.96
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.91
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
CID 177279218
12-[9-[4-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole
CID 167259628
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-[1-(3,6-ditert-butylcarbazol-9-yl)dibenzofuran-3-yl]-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 176626698
3-N-(3-bromophenyl)-5-tert-butyl-1-N-(3-carbazol-9-ylphenyl)-1-N,3-N-di(dibenzofuran-1-yl)benzene-1,3-diamine
CID 176815127
N-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine
CID 164721760
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-1-amine
CID 170033639
7-N,19-N-bis[9-(3,5-ditert-butylphenyl)carbazol-1-yl]-7-N,19-N-diphenyl-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 156529786
N-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 164822795
12-(3-dibenzofuran-2-ylphenyl)-[1]benzofuro[3,2-a]carbazole
CID 163673280
12-[3-[4,6-bis[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 126630971
3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
CID 175173187
8-N,22-N-bis(3-carbazol-9-ylphenyl)-8-N,22-N-di(dibenzofuran-3-yl)-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaene-8,22-diamine
CID 164999307

Frequently Asked Questions

What is the IUPAC name of N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine?
The IUPAC name of N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine (CID 177279179) is N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine.
What is the SMILES notation for N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine?
The canonical SMILES for N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine is CC(C)(C)c1ccc(N(c2cccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c2)c2csc3ccc(C(C)(C)C)cc23)cc1.
What is the InChIKey of N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine?
The InChIKey is ZUKMQRPORCEVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2OS/c1-45(2,3)29-18-21-31(22-19-29)47(39-28-50-42-25-20-30(26-37(39)42)46(4,5)6)32-12-11-13-33(27-32)48-38-16-9-7-14-34(38)35-23-24-41-43(44(35)48)36-15-8-10-17-40(36)49-41/h7-28H,1-6H3.
What are the key properties of N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine?
N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine has a molecular weight of 668.91 g/mol, XLogP of 13.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine is sourced from PubChem (CID 177279179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).