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

C46H39BrN2OS — CID 177279218

IUPACN-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
SMILESCC(C)(C)c1ccc(N(c2cccc(-n3c4ccc5c6ccccc6oc5c4c4cccc(Br)c43)c2)c2csc3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C46H39BrN2OS/c1-45(2,3)28-17-20-30(21-18-28)48(39-27-51-41-24-19-29(25-36(39)41)46(4,5)6)31-11-9-12-32(26-31)49-38-23-22-34-33-13-7-8-16-40(33)50-44(34)42(38)35-14-10-15-37(47)43(35)49/h7-27H,1-6H3
InChIKeyFSTFCMPFUADPED-UHFFFAOYSA-N
MW747.80 g/mol
LogP14.73
Rot. Bonds4

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

N-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine (PubChem CID 177279218) has the molecular formula C46H39BrN2OS and a molecular weight of 747.80 g/mol. Its IUPAC name is N-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
PubChem CID177279218
Molecular FormulaC46H39BrN2OS
Molecular Weight747.80 g/mol
Exact Mass746.20
IUPAC NameN-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
SMILESCC(C)(C)c1ccc(N(c2cccc(-n3c4ccc5c6ccccc6oc5c4c4cccc(Br)c43)c2)c2csc3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C46H39BrN2OS/c1-45(2,3)28-17-20-30(21-18-28)48(39-27-51-41-24-19-29(25-36(39)41)46(4,5)6)31-11-9-12-32(26-31)49-38-23-22-34-33-13-7-8-16-40(33)50-44(34)42(38)35-14-10-15-37(47)43(35)49/h7-27H,1-6H3
InChIKeyFSTFCMPFUADPED-UHFFFAOYSA-N
XLogP14.73
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.80
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
CID 177279179
4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine
CID 129037843
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
N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine
CID 176813445
5-(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-ylbenzene-1,2-dicarbonitrile;3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile;3-carbazol-9-yl-5-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile
CID 159499002
10,28-ditert-butyl-6-N,21-N-di(dibenzofuran-4-yl)-6-N,21-N-diphenyl-14,24-diazanonacyclo[15.13.1.13,7.02,15.08,13.018,23.024,31.025,30.014,32]dotriaconta-1(31),2(15),3(32),4,6,8(13),9,11,16,18(23),19,21,25(30),26,28-pentadecaene-6,21-diamine
CID 167105186
3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
CID 175173187
22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene
CID 168759343
6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166033162
4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)benzene-1,3-diamine
CID 176813487
N-[4-[24-[4-(N-dibenzofuran-4-ylanilino)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine
CID 118651787
9,24-ditert-butyl-13-N,28-N-di(dibenzofuran-3-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 167343468

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine?
The IUPAC name of 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) is N-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine.
What is the SMILES notation for N-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine?
The canonical SMILES for N-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine is CC(C)(C)c1ccc(N(c2cccc(-n3c4ccc5c6ccccc6oc5c4c4cccc(Br)c43)c2)c2csc3ccc(C(C)(C)C)cc23)cc1.
What is the InChIKey of N-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine?
The InChIKey is FSTFCMPFUADPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39BrN2OS/c1-45(2,3)28-17-20-30(21-18-28)48(39-27-51-41-24-19-29(25-36(39)41)46(4,5)6)31-11-9-12-32(26-31)49-38-23-22-34-33-13-7-8-16-40(33)50-44(34)42(38)35-14-10-15-37(47)43(35)49/h7-27H,1-6H3.
What are the key properties of N-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine?
N-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine has a molecular weight of 747.80 g/mol, XLogP of 14.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine is sourced from PubChem (CID 177279218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).