9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine

C62H58N2 — CID 89061047

IUPAC9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(C45CC6CC(CC(C6)C4)C5)c4cc(N(c5ccccc5)c5ccc6ccccc6c5)ccc4c(C45CC6CC(CC(C6)C4)C5)c3c2)cc1
InChIInChI=1S/C62H58N2/c1-4-14-49(15-5-1)63(50-16-6-2-7-17-50)53-22-24-55-57(33-53)59(61-35-41-26-42(36-61)28-43(27-41)37-61)56-25-23-54(34-58(56)60(55)62-38-44-29-45(39-62)31-46(30-44)40-62)64(51-18-8-3-9-19-51)52-21-20-47-12-10-11-13-48(47)32-52/h1-25,32-34,41-46H,26-31,35-40H2
InChIKeyPSDYPZQGQOQXAT-UHFFFAOYSA-N
MW831.16 g/mol
LogP17.02
Rot. Bonds8

About 9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine

9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine (PubChem CID 89061047) has the molecular formula C62H58N2 and a molecular weight of 831.16 g/mol. Its IUPAC name is 9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine.

Molecular Properties

Compound Name9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine
PubChem CID89061047
Molecular FormulaC62H58N2
Molecular Weight831.16 g/mol
Exact Mass830.46
IUPAC Name9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(C45CC6CC(CC(C6)C4)C5)c4cc(N(c5ccccc5)c5ccc6ccccc6c5)ccc4c(C45CC6CC(CC(C6)C4)C5)c3c2)cc1
InChIInChI=1S/C62H58N2/c1-4-14-49(15-5-1)63(50-16-6-2-7-17-50)53-22-24-55-57(33-53)59(61-35-41-26-42(36-61)28-43(27-41)37-61)56-25-23-54(34-58(56)60(55)62-38-44-29-45(39-62)31-46(30-44)40-62)64(51-18-8-3-9-19-51)52-21-20-47-12-10-11-13-48(47)32-52/h1-25,32-34,41-46H,26-31,35-40H2
InChIKeyPSDYPZQGQOQXAT-UHFFFAOYSA-N
XLogP17.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.16
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[6-[4-(1-adamantyl)phenyl]naphthalen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139352768
1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine
CID 170410643
N-[4-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 58905935
N,N-bis[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]naphthalen-2-amine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 160607838
8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine
CID 162698406
N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine
CID 140705308
4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-1-ylanilino)phenyl]-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 58598982
2-N,6-N-dinaphthalen-2-yl-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine
CID 58855163
2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 164768059
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
N-[4-[4-[3-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 121327966
6-N-[4-(1-adamantyl)phenyl]-2-N,2-N,6-N-triphenyldibenzofuran-2,6-diamine
CID 164768089

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine?
The IUPAC name of 9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine (CID 89061047) is 9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine.
What is the SMILES notation for 9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine?
The canonical SMILES for 9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine is c1ccc(N(c2ccccc2)c2ccc3c(C45CC6CC(CC(C6)C4)C5)c4cc(N(c5ccccc5)c5ccc6ccccc6c5)ccc4c(C45CC6CC(CC(C6)C4)C5)c3c2)cc1.
What is the InChIKey of 9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine?
The InChIKey is PSDYPZQGQOQXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58N2/c1-4-14-49(15-5-1)63(50-16-6-2-7-17-50)53-22-24-55-57(33-53)59(61-35-41-26-42(36-61)28-43(27-41)37-61)56-25-23-54(34-58(56)60(55)62-38-44-29-45(39-62)31-46(30-44)40-62)64(51-18-8-3-9-19-51)52-21-20-47-12-10-11-13-48(47)32-52/h1-25,32-34,41-46H,26-31,35-40H2.
What are the key properties of 9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine?
9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine has a molecular weight of 831.16 g/mol, XLogP of 17.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine is sourced from PubChem (CID 89061047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).