1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine

C56H38N2S — CID 163642989

IUPAC1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine
SMILESC1=Cc2cccc(N(c3cccc(N(c4cccc5ccccc45)c4cccc5ccccc45)c3)c3ccc4c5ccccc5c5c6ccccc6sc5c4c3)c2CC1
InChIInChI=1S/C56H38N2S/c1-4-23-43-37(15-1)18-11-29-51(43)57(42-33-34-47-46-26-7-8-27-48(46)55-49-28-9-10-32-54(49)59-56(55)50(47)36-42)40-21-14-22-41(35-40)58(52-30-12-19-38-16-2-5-24-44(38)52)53-31-13-20-39-17-3-6-25-45(39)53/h1-3,5-22,24-36H,4,23H2
InChIKeyIFWHYOKUTSXBNP-UHFFFAOYSA-N
MW771.00 g/mol
LogP16.57
Rot. Bonds6

About 1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine

1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine (PubChem CID 163642989) has the molecular formula C56H38N2S and a molecular weight of 771.00 g/mol. Its IUPAC name is 1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine
PubChem CID163642989
Molecular FormulaC56H38N2S
Molecular Weight771.00 g/mol
Exact Mass770.28
IUPAC Name1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine
SMILESC1=Cc2cccc(N(c3cccc(N(c4cccc5ccccc45)c4cccc5ccccc45)c3)c3ccc4c5ccccc5c5c6ccccc6sc5c4c3)c2CC1
InChIInChI=1S/C56H38N2S/c1-4-23-43-37(15-1)18-11-29-51(43)57(42-33-34-47-46-26-7-8-27-48(46)55-49-28-9-10-32-54(49)59-56(55)50(47)36-42)40-21-14-22-41(35-40)58(52-30-12-19-38-16-2-5-24-44(38)52)53-31-13-20-39-17-3-6-25-45(39)53/h1-3,5-22,24-36H,4,23H2
InChIKeyIFWHYOKUTSXBNP-UHFFFAOYSA-N
XLogP16.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.00
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine with MolForge

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Related Compounds

2-N-(7,8-dihydronaphthalen-1-yl)-8-N-naphthalen-1-yl-2-N,8-N-bis[4-(N-phenylanilino)phenyl]dibenzofuran-2,8-diamine
CID 135189614
5-N,18-N-dinaphthalen-1-yl-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260048
N-(7,8-dihydronaphthalen-1-yl)-N-[3-[2-(9-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-2-yl)phenyl]phenyl]naphthalen-1-amine
CID 144907544
4-N-naphthalen-2-yl-1-N,1-N-diphenyl-4-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,4-diamine
CID 163681743
N-[4-[4-[4-[5,6-dihydronaphthalen-2-yl(naphthalen-1-yl)amino]phenyl]phenyl]phenyl]-N-naphthalen-1-ylnaphthalen-2-amine
CID 131995520
N-naphthalen-1-yl-N-phenyl-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-amine
CID 130465034
N,N-diphenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-naphthalen-1-yl-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-naphthalen-2-yl-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-phenanthren-2-yl-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-phenanthren-3-yl-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 165026366
N,N,24-trinaphthalen-1-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-20-amine
CID 129038166
4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 161489746
N-naphtho[1,2-b][1]benzothiol-7-yl-N,7-diphenyl-3,4-dihydrobenzo[c]carbazol-10-amine
CID 163812576
N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
CID 170140491
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976

Frequently Asked Questions

What is the IUPAC name of 1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine?
The IUPAC name of 1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine (CID 163642989) is 1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine is C1=Cc2cccc(N(c3cccc(N(c4cccc5ccccc45)c4cccc5ccccc45)c3)c3ccc4c5ccccc5c5c6ccccc6sc5c4c3)c2CC1.
What is the InChIKey of 1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine?
The InChIKey is IFWHYOKUTSXBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2S/c1-4-23-43-37(15-1)18-11-29-51(43)57(42-33-34-47-46-26-7-8-27-48(46)55-49-28-9-10-32-54(49)59-56(55)50(47)36-42)40-21-14-22-41(35-40)58(52-30-12-19-38-16-2-5-24-44(38)52)53-31-13-20-39-17-3-6-25-45(39)53/h1-3,5-22,24-36H,4,23H2.
What are the key properties of 1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine?
1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine has a molecular weight of 771.00 g/mol, XLogP of 16.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 163642989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).