N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine

C52H46N2OS — CID 168814507

IUPACN-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine
SMILESCC(C)(C)c1ccc(N2C3=C(CCC=C3)C3C=CC(C4C=CC(N(C5=c6oc7ccccc7c6=CCC5)c5ccc6c(c5)sc5ccccc56)=CC4)=CC32)cc1
InChIInChI=1S/C52H46N2OS/c1-52(2,3)35-22-26-37(27-23-35)54-45-15-7-4-11-39(45)40-29-21-34(31-47(40)54)33-19-24-36(25-20-33)53(38-28-30-43-42-13-6-9-18-49(42)56-50(43)32-38)46-16-10-14-44-41-12-5-8-17-48(41)55-51(44)46/h5-9,12-15,17-19,21-33,40,47H,4,10-11,16,20H2,1-3H3
InChIKeyBRZZAUBUSZXHAC-UHFFFAOYSA-N
MW747.02 g/mol
LogP12.35
Rot. Bonds5

About N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine

N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine (PubChem CID 168814507) has the molecular formula C52H46N2OS and a molecular weight of 747.02 g/mol. Its IUPAC name is N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine.

Molecular Properties

Compound NameN-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine
PubChem CID168814507
Molecular FormulaC52H46N2OS
Molecular Weight747.02 g/mol
Exact Mass746.33
IUPAC NameN-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine
SMILESCC(C)(C)c1ccc(N2C3=C(CCC=C3)C3C=CC(C4C=CC(N(C5=c6oc7ccccc7c6=CCC5)c5ccc6c(c5)sc5ccccc56)=CC4)=CC32)cc1
InChIInChI=1S/C52H46N2OS/c1-52(2,3)35-22-26-37(27-23-35)54-45-15-7-4-11-39(45)40-29-21-34(31-47(40)54)33-19-24-36(25-20-33)53(38-28-30-43-42-13-6-9-18-49(42)56-50(43)32-38)46-16-10-14-44-41-12-5-8-17-48(41)55-51(44)46/h5-9,12-15,17-19,21-33,40,47H,4,10-11,16,20H2,1-3H3
InChIKeyBRZZAUBUSZXHAC-UHFFFAOYSA-N
XLogP12.35
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.02
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine with MolForge

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Related Compounds

N-(6-cyclohexa-1,5-dien-1-yl-2,3-dihydrodibenzothiophen-4-yl)-N-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6,7-dihydrodibenzofuran-3-amine
CID 167397781
N-[4-(2,3-dihydrodibenzofuran-4-yl)phenyl]-5-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-7b,11a-dihydro-[1]benzothiolo[2,3-g]carbazol-3-amine
CID 69089757
N-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)-N-[4-(1,2,5,6-tetrahydronaphthalen-1-yl)phenyl]dibenzothiophen-2-amine
CID 170135579
N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine
CID 163796768
N-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)-5-phenyl-N-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-c]carbazol-2-amine
CID 163742655
30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene
CID 174127823
N-dibenzothiophen-3-yl-N-naphtho[2,1-b][1]benzothiol-3-yldibenzofuran-2-amine
CID 170040034
19-tert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine
CID 174127222
N-dibenzothiophen-3-yl-N,22-diphenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-amine
CID 140918097
3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzothiophen-3-yl)-5-phenylbenzo[b]carbazole-3,8-diamine
CID 139573298
N-dibenzothiophen-2-yl-8-(1,1-diphenylethyl)-N-phenyldibenzofuran-3-amine
CID 145407826
19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine
CID 174125369

Frequently Asked Questions

What is the IUPAC name of N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine?
The IUPAC name of N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine (CID 168814507) is N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine.
What is the SMILES notation for N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine?
The canonical SMILES for N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine is CC(C)(C)c1ccc(N2C3=C(CCC=C3)C3C=CC(C4C=CC(N(C5=c6oc7ccccc7c6=CCC5)c5ccc6c(c5)sc5ccccc56)=CC4)=CC32)cc1.
What is the InChIKey of N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine?
The InChIKey is BRZZAUBUSZXHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N2OS/c1-52(2,3)35-22-26-37(27-23-35)54-45-15-7-4-11-39(45)40-29-21-34(31-47(40)54)33-19-24-36(25-20-33)53(38-28-30-43-42-13-6-9-18-49(42)56-50(43)32-38)46-16-10-14-44-41-12-5-8-17-48(41)55-51(44)46/h5-9,12-15,17-19,21-33,40,47H,4,10-11,16,20H2,1-3H3.
What are the key properties of N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine?
N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine has a molecular weight of 747.02 g/mol, XLogP of 12.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine is sourced from PubChem (CID 168814507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).