1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole

C52H36N4 — CID 154985375

IUPAC1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole
SMILESC=Cc1c(/C=C\C)c2ccc3ccccc3c2n1-c1ccc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cc2)cc1
InChIInChI=1S/C52H36N4/c1-3-11-46-47-31-28-38-14-9-10-17-45(38)49(47)56(48(46)4-2)44-29-26-37(27-30-44)36-18-22-39(23-19-36)50-53-51(42-24-20-34-12-5-7-15-40(34)32-42)55-52(54-50)43-25-21-35-13-6-8-16-41(35)33-43/h3-33H,2H2,1H3/b11-3-
InChIKeyLJMXAJOTMPKUCM-JYOAFUTRSA-N
MW716.89 g/mol
LogP13.62
Rot. Bonds7

About 1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole

1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole (PubChem CID 154985375) has the molecular formula C52H36N4 and a molecular weight of 716.89 g/mol. Its IUPAC name is 1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole.

Molecular Properties

Compound Name1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole
PubChem CID154985375
Molecular FormulaC52H36N4
Molecular Weight716.89 g/mol
Exact Mass716.29
IUPAC Name1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole
SMILESC=Cc1c(/C=C\C)c2ccc3ccccc3c2n1-c1ccc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cc2)cc1
InChIInChI=1S/C52H36N4/c1-3-11-46-47-31-28-38-14-9-10-17-45(38)49(47)56(48(46)4-2)44-29-26-37(27-30-44)36-18-22-39(23-19-36)50-53-51(42-24-20-34-12-5-7-15-40(34)32-42)55-52(54-50)43-25-21-35-13-6-8-16-41(35)33-43/h3-33H,2H2,1H3/b11-3-
InChIKeyLJMXAJOTMPKUCM-JYOAFUTRSA-N
XLogP13.62
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.89
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-[4-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 167032232
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene
CID 135234580
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole
CID 138534156
2-ethenyl-1,10-diphenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-a]carbazole
CID 138736833
9-[3-ethenyl-4-naphthalen-2-yl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene
CID 143595046
12-[4-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166917528
12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155450888
12-[2-naphthalen-2-yl-4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155450526
7-carbazol-9-yl-2-ethenyl-1-[3-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]naphthalen-1-yl]-3-[(Z)-prop-1-enyl]benzo[f]indole
CID 146375819
4-N-[4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 137384769
9-[4-[4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 146622020
2-naphthalen-2-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 121287323

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole?
The IUPAC name of 1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole (CID 154985375) is 1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole.
What is the SMILES notation for 1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole?
The canonical SMILES for 1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole is C=Cc1c(/C=C\C)c2ccc3ccccc3c2n1-c1ccc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole?
The InChIKey is LJMXAJOTMPKUCM-JYOAFUTRSA-N. The full InChI is InChI=1S/C52H36N4/c1-3-11-46-47-31-28-38-14-9-10-17-45(38)49(47)56(48(46)4-2)44-29-26-37(27-30-44)36-18-22-39(23-19-36)50-53-51(42-24-20-34-12-5-7-15-40(34)32-42)55-52(54-50)43-25-21-35-13-6-8-16-41(35)33-43/h3-33H,2H2,1H3/b11-3-.
What are the key properties of 1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole?
1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole has a molecular weight of 716.89 g/mol, XLogP of 13.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole is sourced from PubChem (CID 154985375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).