3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran

C75H55N5OS — CID 145077435

IUPAC3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran
SMILESC=c1oc2ccccc2/c1=C/C.c1ccc(N(c2ccc3c(ccn3-c3ccccc3)c2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc5c(ccn5-c5ccccc5)c4)ccc23)cc1.c1ccc2c(c1)ccc1[nH]ccc12
InChIInChI=1S/C52H36N4S.C12H9N.C11H10O/c1-5-13-39(14-6-1)53-31-29-37-33-43(23-27-49(37)53)55(41-17-9-3-10-18-41)45-21-25-47-48-26-22-46(36-52(48)57-51(47)35-45)56(42-19-11-4-12-20-42)44-24-28-50-38(34-44)30-32-54(50)40-15-7-2-8-16-40;1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-3-9-8(2)12-11-7-5-4-6-10(9)11/h1-36H;1-8,13H;3-7H,2H2,1H3/b;;9-3+
InChIKeyHAGKAUDCYRSMSI-CSKKBUTLSA-N
MW1074.37 g/mol
LogP19.85
Rot. Bonds8

About 3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran

3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran (PubChem CID 145077435) has the molecular formula C75H55N5OS and a molecular weight of 1074.37 g/mol. Its IUPAC name is 3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran.

Molecular Properties

Compound Name3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran
PubChem CID145077435
Molecular FormulaC75H55N5OS
Molecular Weight1074.37 g/mol
Exact Mass1073.41
IUPAC Name3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran
SMILESC=c1oc2ccccc2/c1=C/C.c1ccc(N(c2ccc3c(ccn3-c3ccccc3)c2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc5c(ccn5-c5ccccc5)c4)ccc23)cc1.c1ccc2c(c1)ccc1[nH]ccc12
InChIInChI=1S/C52H36N4S.C12H9N.C11H10O/c1-5-13-39(14-6-1)53-31-29-37-33-43(23-27-49(37)53)55(41-17-9-3-10-18-41)45-21-25-47-48-26-22-46(36-52(48)57-51(47)35-45)56(42-19-11-4-12-20-42)44-24-28-50-38(34-44)30-32-54(50)40-15-7-2-8-16-40;1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-3-9-8(2)12-11-7-5-4-6-10(9)11/h1-36H;1-8,13H;3-7H,2H2,1H3/b;;9-3+
InChIKeyHAGKAUDCYRSMSI-CSKKBUTLSA-N
XLogP19.85
TPSA45.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.37
LogP ≤ 519.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-N-dibenzofuran-3-yl-2-N-dibenzothiophen-3-yl-2-N,7-N-diphenylnaphthalene-2,7-diamine
CID 166917120
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
N-phenyl-N-[4-(16-phenyl-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzothiophen-3-amine
CID 126718270
N-dibenzofuran-3-yl-N-naphtho[2,1-b][1]benzothiol-9-yl-9-phenylcarbazol-2-amine
CID 170042433
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
N-dibenzothiophen-3-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779092
N-phenyl-N-[3-(22-phenyl-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-yl)phenyl]dibenzothiophen-3-amine
CID 126621599
10-N-dibenzothiophen-3-yl-3-N,3-N,10-N,15-tetraphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
CID 90125614
N-benzo[g]phenanthren-3-yl-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 167183946
N-dibenzothiophen-3-yl-N-naphtho[2,1-b][1]benzofuran-3-yl-9-phenylcarbazol-2-amine
CID 170033935
N-phenyl-N-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]dibenzofuran-3-amine
CID 129180955
2-N-dibenzofuran-2-yl-2-N-dibenzothiophen-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzofuran-3-yl-2-N-(4-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-(3-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-2-yl-2-N-phenanthren-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159492093

Frequently Asked Questions

What is the IUPAC name of 3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran?
The IUPAC name of 3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran (CID 145077435) is 3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran.
What is the SMILES notation for 3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran?
The canonical SMILES for 3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran is C=c1oc2ccccc2/c1=C/C.c1ccc(N(c2ccc3c(ccn3-c3ccccc3)c2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc5c(ccn5-c5ccccc5)c4)ccc23)cc1.c1ccc2c(c1)ccc1[nH]ccc12.
What is the InChIKey of 3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran?
The InChIKey is HAGKAUDCYRSMSI-CSKKBUTLSA-N. The full InChI is InChI=1S/C52H36N4S.C12H9N.C11H10O/c1-5-13-39(14-6-1)53-31-29-37-33-43(23-27-49(37)53)55(41-17-9-3-10-18-41)45-21-25-47-48-26-22-46(36-52(48)57-51(47)35-45)56(42-19-11-4-12-20-42)44-24-28-50-38(34-44)30-32-54(50)40-15-7-2-8-16-40;1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-3-9-8(2)12-11-7-5-4-6-10(9)11/h1-36H;1-8,13H;3-7H,2H2,1H3/b;;9-3+.
What are the key properties of 3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran?
3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran has a molecular weight of 1074.37 g/mol, XLogP of 19.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzo[e]indole;3-N,7-N-diphenyl-3-N,7-N-bis(1-phenylindol-5-yl)dibenzothiophene-3,7-diamine;(3Z)-3-ethylidene-2-methylidene-1-benzofuran is sourced from PubChem (CID 145077435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).