1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane

C52H48N2 — CID 144777497

IUPAC1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane
SMILESC1=Cc2c(cccc2N(C2=c3ccc4ccc(N(c5ccccc5)c5cccc6ccccc56)c5ccc(c3c45)CC2)c2ccccc2)CC1.CC.CC
InChIInChI=1S/C48H36N2.2C2H6/c1-3-17-37(18-4-1)49(43-23-11-15-33-13-7-9-21-39(33)43)45-31-27-35-26-30-42-46(32-28-36-25-29-41(45)47(35)48(36)42)50(38-19-5-2-6-20-38)44-24-12-16-34-14-8-10-22-40(34)44;2*1-2/h1-7,9-13,15-27,29-31H,8,14,28,32H2;2*1-2H3
InChIKeyABMDVXGCXNHOIZ-UHFFFAOYSA-N
MW700.97 g/mol
LogP14.24
Rot. Bonds6

About 1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane

1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane (PubChem CID 144777497) has the molecular formula C52H48N2 and a molecular weight of 700.97 g/mol. Its IUPAC name is 1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane.

Molecular Properties

Compound Name1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane
PubChem CID144777497
Molecular FormulaC52H48N2
Molecular Weight700.97 g/mol
Exact Mass700.38
IUPAC Name1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane
SMILESC1=Cc2c(cccc2N(C2=c3ccc4ccc(N(c5ccccc5)c5cccc6ccccc56)c5ccc(c3c45)CC2)c2ccccc2)CC1.CC.CC
InChIInChI=1S/C48H36N2.2C2H6/c1-3-17-37(18-4-1)49(43-23-11-15-33-13-7-9-21-39(33)43)45-31-27-35-26-30-42-46(32-28-36-25-29-41(45)47(35)48(36)42)50(38-19-5-2-6-20-38)44-24-12-16-34-14-8-10-22-40(34)44;2*1-2/h1-7,9-13,15-27,29-31H,8,14,28,32H2;2*1-2H3
InChIKeyABMDVXGCXNHOIZ-UHFFFAOYSA-N
XLogP14.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.97
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,6-N-dinaphthalen-1-yl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)-2,3-dihydropyrene-1,6-diamine
CID 143848456
N-(5,6-dihydronaphthalen-1-yl)-6-[(E)-2-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]ethenyl]-N-(4-phenylphenyl)naphthalen-2-amine;ethane
CID 143727348
N-[4-[3-[4-[N-(5,6-dihydronaphthalen-1-yl)anilino]phenyl]-5-methyl-7,8-dihydroquinoxalin-2-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 163927412
ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 144777503
4-N-(5,6-dihydronaphthalen-1-yl)-1-N-methyl-1-N-(4-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 143685003
N-phenyl-N-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-5,6-dihydronaphthalen-1-amine
CID 89061027
CID 175958969
CID 175958969
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-(5,6-dihydronaphthalen-1-yl)-15,15-dimethyl-N-naphthalen-1-yl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-12-amine
CID 144661949
7-N'-cyclohex-3-en-1-yl-2-N'-(5,6-dihydronaphthalen-1-yl)-7-N'-naphthalen-1-yl-2-N'-phenyl-9,9'-spirobi[fluorene]-2',7'-diamine
CID 155419612
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723

Frequently Asked Questions

What is the IUPAC name of 1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane?
The IUPAC name of 1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane (CID 144777497) is 1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane.
What is the SMILES notation for 1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane?
The canonical SMILES for 1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane is C1=Cc2c(cccc2N(C2=c3ccc4ccc(N(c5ccccc5)c5cccc6ccccc56)c5ccc(c3c45)CC2)c2ccccc2)CC1.CC.CC.
What is the InChIKey of 1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane?
The InChIKey is ABMDVXGCXNHOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2.2C2H6/c1-3-17-37(18-4-1)49(43-23-11-15-33-13-7-9-21-39(33)43)45-31-27-35-26-30-42-46(32-28-36-25-29-41(45)47(35)48(36)42)50(38-19-5-2-6-20-38)44-24-12-16-34-14-8-10-22-40(34)44;2*1-2/h1-7,9-13,15-27,29-31H,8,14,28,32H2;2*1-2H3.
What are the key properties of 1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane?
1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane has a molecular weight of 700.97 g/mol, XLogP of 14.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5,6-dihydronaphthalen-1-yl)-6-N-naphthalen-1-yl-1-N,6-N-diphenyl-2,3-dihydropyrene-1,6-diamine;ethane is sourced from PubChem (CID 144777497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).