2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine

C64H40N4S — CID 90249633

IUPAC2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine
SMILESc1ccc(N(c2ccc3sc4ccc(N(c5ccccc5)c5cc6ccc7cccc8c7c6c(c5)n8-c5ccccc5)cc4c3c2)c2cc3ccc4cccc5c4c3c(c2)n5-c2ccccc2)cc1
InChIInChI=1S/C64H40N4S/c1-5-17-45(18-6-1)65(51-35-43-29-27-41-15-13-25-55-61(41)63(43)57(39-51)67(55)47-21-9-3-10-22-47)49-31-33-59-53(37-49)54-38-50(32-34-60(54)69-59)66(46-19-7-2-8-20-46)52-36-44-30-28-42-16-14-26-56-62(42)64(44)58(40-52)68(56)48-23-11-4-12-24-48/h1-40H
InChIKeySDMLGDNVBQKYCZ-UHFFFAOYSA-N
MW897.12 g/mol
LogP18.37
Rot. Bonds8

About 2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine

2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine (PubChem CID 90249633) has the molecular formula C64H40N4S and a molecular weight of 897.12 g/mol. Its IUPAC name is 2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine.

Molecular Properties

Compound Name2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine
PubChem CID90249633
Molecular FormulaC64H40N4S
Molecular Weight897.12 g/mol
Exact Mass896.30
IUPAC Name2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine
SMILESc1ccc(N(c2ccc3sc4ccc(N(c5ccccc5)c5cc6ccc7cccc8c7c6c(c5)n8-c5ccccc5)cc4c3c2)c2cc3ccc4cccc5c4c3c(c2)n5-c2ccccc2)cc1
InChIInChI=1S/C64H40N4S/c1-5-17-45(18-6-1)65(51-35-43-29-27-41-15-13-25-55-61(41)63(43)57(39-51)67(55)47-21-9-3-10-22-47)49-31-33-59-53(37-49)54-38-50(32-34-60(54)69-59)66(46-19-7-2-8-20-46)52-36-44-30-28-42-16-14-26-56-62(42)64(44)58(40-52)68(56)48-23-11-4-12-24-48/h1-40H
InChIKeySDMLGDNVBQKYCZ-UHFFFAOYSA-N
XLogP18.37
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.12
LogP ≤ 518.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine with MolForge

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Related Compounds

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-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N,9-diphenylcarbazol-2-amine
CID 167413075
N,15-diphenyl-N-[4-[5-(N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)anilino)naphthalen-1-yl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine
CID 90249615
N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine
CID 126683194
N-(4-benzo[c]carbazol-7-ylphenyl)-N-dibenzothiophen-2-yldibenzothiophen-2-amine
CID 167038184
5-[7-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 146588754
N-dibenzothiophen-2-yl-21-naphthalen-2-yl-N,2,15-triphenyl-2,15,21-triazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3,5,7,9,11,13,16,18-nonaen-18-amine
CID 139380043
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine
CID 164933153
N-(8-bromodibenzothiophen-2-yl)-N,9-diphenylcarbazol-2-amine
CID 129194626
2-N-dibenzothiophen-1-yl-2-N,4-N,4-N,9-tetraphenylcarbazole-2,4-diamine;2-N,4-N-di(dibenzothiophen-3-yl)-2-N,4-N,9-triphenylcarbazole-2,4-diamine;2-N-naphtho[2,3-b][1]benzothiol-2-yl-2-N,4-N,4-N,9-tetraphenylcarbazole-2,4-diamine;2-N-naphtho[2,3-b][1]benzothiol-3-yl-2-N,4-N,4-N,9-tetraphenylcarbazole-2,4-diamine
CID 160812131
N-[3-carbazol-9-yl-5-(9-phenylcarbazol-2-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 144888534
N-naphthalen-2-yl-N-[4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-amine
CID 163874479

Frequently Asked Questions

What is the IUPAC name of 2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine?
The IUPAC name of 2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine (CID 90249633) is 2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine.
What is the SMILES notation for 2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine?
The canonical SMILES for 2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine is c1ccc(N(c2ccc3sc4ccc(N(c5ccccc5)c5cc6ccc7cccc8c7c6c(c5)n8-c5ccccc5)cc4c3c2)c2cc3ccc4cccc5c4c3c(c2)n5-c2ccccc2)cc1.
What is the InChIKey of 2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine?
The InChIKey is SDMLGDNVBQKYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4S/c1-5-17-45(18-6-1)65(51-35-43-29-27-41-15-13-25-55-61(41)63(43)57(39-51)67(55)47-21-9-3-10-22-47)49-31-33-59-53(37-49)54-38-50(32-34-60(54)69-59)66(46-19-7-2-8-20-46)52-36-44-30-28-42-16-14-26-56-62(42)64(44)58(40-52)68(56)48-23-11-4-12-24-48/h1-40H.
What are the key properties of 2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine?
2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine has a molecular weight of 897.12 g/mol, XLogP of 18.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine is sourced from PubChem (CID 90249633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).