4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine

C48H39N5 — CID 118429653

IUPAC4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine
SMILESCc1ccc(N(c2ccc(C)c3ccccc23)c2ccc(N(c3ccc(C)cc3)c3ccc(C)c4ccccc34)c3nn(-c4ccccc4)nc23)cc1
InChIInChI=1S/C48H39N5/c1-32-18-24-36(25-19-32)51(43-28-22-34(3)39-14-8-10-16-41(39)43)45-30-31-46(48-47(45)49-53(50-48)38-12-6-5-7-13-38)52(37-26-20-33(2)21-27-37)44-29-23-35(4)40-15-9-11-17-42(40)44/h5-31H,1-4H3
InChIKeySWMSHMVVVYETGT-UHFFFAOYSA-N
MW685.88 g/mol
LogP12.90
Rot. Bonds7

About 4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine

4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine (PubChem CID 118429653) has the molecular formula C48H39N5 and a molecular weight of 685.88 g/mol. Its IUPAC name is 4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine.

Molecular Properties

Compound Name4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine
PubChem CID118429653
Molecular FormulaC48H39N5
Molecular Weight685.88 g/mol
Exact Mass685.32
IUPAC Name4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine
SMILESCc1ccc(N(c2ccc(C)c3ccccc23)c2ccc(N(c3ccc(C)cc3)c3ccc(C)c4ccccc34)c3nn(-c4ccccc4)nc23)cc1
InChIInChI=1S/C48H39N5/c1-32-18-24-36(25-19-32)51(43-28-22-34(3)39-14-8-10-16-41(39)43)45-30-31-46(48-47(45)49-53(50-48)38-12-6-5-7-13-38)52(37-26-20-33(2)21-27-37)44-29-23-35(4)40-15-9-11-17-42(40)44/h5-31H,1-4H3
InChIKeySWMSHMVVVYETGT-UHFFFAOYSA-N
XLogP12.90
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.88
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylnaphthalen-1-yl)-N-(4-methylphenyl)-2-naphthalen-1-ylbenzotriazol-5-amine
CID 118429864
4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid
CID 139962476
1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine
CID 72522022
N-(4-methylnaphthalen-1-yl)-10-[10-(N-(4-methylnaphthalen-1-yl)anilino)anthracen-9-yl]-N-phenylanthracen-9-amine
CID 121444405
1-N,5-N-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-N,5-N-bis(4-methylphenyl)naphthalene-1,5-diamine
CID 20754064
4-methyl-N-(4-methylnaphthalen-1-yl)-N-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-1-amine
CID 168837065
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine
CID 67099589
8-N,8-N,20-N,20-N-tetrakis(4-methylphenyl)-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8,20-diamine
CID 143438485
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine
CID 144936357
4-methyl-N-(4-methylphenyl)-N-[4-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]aniline
CID 70938011
1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140856950

Frequently Asked Questions

What is the IUPAC name of 4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine?
The IUPAC name of 4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine (CID 118429653) is 4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine.
What is the SMILES notation for 4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine?
The canonical SMILES for 4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine is Cc1ccc(N(c2ccc(C)c3ccccc23)c2ccc(N(c3ccc(C)cc3)c3ccc(C)c4ccccc34)c3nn(-c4ccccc4)nc23)cc1.
What is the InChIKey of 4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine?
The InChIKey is SWMSHMVVVYETGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39N5/c1-32-18-24-36(25-19-32)51(43-28-22-34(3)39-14-8-10-16-41(39)43)45-30-31-46(48-47(45)49-53(50-48)38-12-6-5-7-13-38)52(37-26-20-33(2)21-27-37)44-29-23-35(4)40-15-9-11-17-42(40)44/h5-31H,1-4H3.
What are the key properties of 4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine?
4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine has a molecular weight of 685.88 g/mol, XLogP of 12.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine is sourced from PubChem (CID 118429653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).