3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine

C58H30N10 — CID 58479695

IUPAC3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine
SMILESc1ccc2c(c1)cc1c3c(cccc32)-c2cc3c(-c4nc5c(cnc6ccccc65)cc4-c4ncncn4)c4ccccc4c(-c4nc5c(cnc6ccccc65)cc4-c4ncncn4)c3cc2-1
InChIInChI=1S/C58H30N10/c1-2-11-34-31(10-1)20-43-42-24-45-44(23-41(42)38-17-9-16-35(34)50(38)43)51(55-46(57-63-27-59-28-64-57)21-32-25-61-48-18-7-5-14-39(48)53(32)67-55)36-12-3-4-13-37(36)52(45)56-47(58-65-29-60-30-66-58)22-33-26-62-49-19-8-6-15-40(49)54(33)68-56/h1-30H
InChIKeyVHMODCYWBYAFNW-UHFFFAOYSA-N
MW866.95 g/mol
LogP13.18
Rot. Bonds4

About 3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine

3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine (PubChem CID 58479695) has the molecular formula C58H30N10 and a molecular weight of 866.95 g/mol. Its IUPAC name is 3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine.

Molecular Properties

Compound Name3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine
PubChem CID58479695
Molecular FormulaC58H30N10
Molecular Weight866.95 g/mol
Exact Mass866.27
IUPAC Name3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine
SMILESc1ccc2c(c1)cc1c3c(cccc32)-c2cc3c(-c4nc5c(cnc6ccccc65)cc4-c4ncncn4)c4ccccc4c(-c4nc5c(cnc6ccccc65)cc4-c4ncncn4)c3cc2-1
InChIInChI=1S/C58H30N10/c1-2-11-34-31(10-1)20-43-42-24-45-44(23-41(42)38-17-9-16-35(34)50(38)43)51(55-46(57-63-27-59-28-64-57)21-32-25-61-48-18-7-5-14-39(48)53(32)67-55)36-12-3-4-13-37(36)52(45)56-47(58-65-29-60-30-66-58)22-33-26-62-49-19-8-6-15-40(49)54(33)68-56/h1-30H
InChIKeyVHMODCYWBYAFNW-UHFFFAOYSA-N
XLogP13.18
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.95
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine?
The IUPAC name of 3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine (CID 58479695) is 3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine.
What is the SMILES notation for 3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine?
The canonical SMILES for 3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine is c1ccc2c(c1)cc1c3c(cccc32)-c2cc3c(-c4nc5c(cnc6ccccc65)cc4-c4ncncn4)c4ccccc4c(-c4nc5c(cnc6ccccc65)cc4-c4ncncn4)c3cc2-1.
What is the InChIKey of 3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine?
The InChIKey is VHMODCYWBYAFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H30N10/c1-2-11-34-31(10-1)20-43-42-24-45-44(23-41(42)38-17-9-16-35(34)50(38)43)51(55-46(57-63-27-59-28-64-57)21-32-25-61-48-18-7-5-14-39(48)53(32)67-55)36-12-3-4-13-37(36)52(45)56-47(58-65-29-60-30-66-58)22-33-26-62-49-19-8-6-15-40(49)54(33)68-56/h1-30H.
What are the key properties of 3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine?
3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine has a molecular weight of 866.95 g/mol, XLogP of 13.18, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,5-triazin-2-yl)-2-[5-[3-(1,3,5-triazin-2-yl)benzo[h][1,6]naphthyridin-2-yl]-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]benzo[h][1,6]naphthyridine is sourced from PubChem (CID 58479695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).