2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine

C47H27N3 — CID 121287637

IUPAC2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
SMILESc1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5c6c(cc7ccccc7c46)-c4ccc6ccccc6c4-5)n3)ccc2c1
InChIInChI=1S/C47H27N3/c1-3-12-31-25-34(19-17-28(31)9-1)45-48-46(35-20-18-29-10-2-4-13-32(29)26-35)50-47(49-45)40-24-23-39-42-36-15-7-5-11-30(36)21-22-38(42)41-27-33-14-6-8-16-37(33)43(40)44(39)41/h1-27H
InChIKeyKMKVFOWJUBGFJV-UHFFFAOYSA-N
MW633.75 g/mol
LogP12.29
Rot. Bonds3

About 2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine

2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine (PubChem CID 121287637) has the molecular formula C47H27N3 and a molecular weight of 633.75 g/mol. Its IUPAC name is 2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
PubChem CID121287637
Molecular FormulaC47H27N3
Molecular Weight633.75 g/mol
Exact Mass633.22
IUPAC Name2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
SMILESc1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5c6c(cc7ccccc7c46)-c4ccc6ccccc6c4-5)n3)ccc2c1
InChIInChI=1S/C47H27N3/c1-3-12-31-25-34(19-17-28(31)9-1)45-48-46(35-20-18-29-10-2-4-13-32(29)26-35)50-47(49-45)40-24-23-39-42-36-15-7-5-11-30(36)21-22-38(42)41-27-33-14-6-8-16-37(33)43(40)44(39)41/h1-27H
InChIKeyKMKVFOWJUBGFJV-UHFFFAOYSA-N
XLogP12.29
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine with MolForge

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Related Compounds

10-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene
CID 140710698
2-benzo[c]phenanthren-1-yl-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 159756305
2-naphthalen-2-yl-4-phenyl-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 165027661
2-[3,5-di(anthracen-9-yl)phenyl]-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 153465963
2-chrysen-5-yl-4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 161400704
2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)pyridine;bis(4-[4-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)phenyl]pyrimidine)
CID 159423478
2,4-diphenyl-6-[6-[4-phenyl-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,3,5-triazine
CID 176632194
2,4-dinaphthalen-1-yl-6-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 174244399
2-naphthalen-2-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 121287323
2,4-dinaphthalen-2-yl-6-(6-naphthalen-1-ylnaphthalen-2-yl)-1,3,5-triazine
CID 164745897
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 171607648
2-naphthalen-2-yl-4-phenanthren-9-yl-6-(10-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
CID 171754633

Frequently Asked Questions

What is the IUPAC name of 2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine?
The IUPAC name of 2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine (CID 121287637) is 2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine?
The canonical SMILES for 2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine is c1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5c6c(cc7ccccc7c46)-c4ccc6ccccc6c4-5)n3)ccc2c1.
What is the InChIKey of 2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine?
The InChIKey is KMKVFOWJUBGFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3/c1-3-12-31-25-34(19-17-28(31)9-1)45-48-46(35-20-18-29-10-2-4-13-32(29)26-35)50-47(49-45)40-24-23-39-42-36-15-7-5-11-30(36)21-22-38(42)41-27-33-14-6-8-16-37(33)43(40)44(39)41/h1-27H.
What are the key properties of 2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine?
2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine has a molecular weight of 633.75 g/mol, XLogP of 12.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 121287637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).