9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole

C67H70N4O2 — CID 88883106

IUPAC9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole
SMILESCCCCOc1ccc2cc(-c3ccc4c(c3)c3cc(-c5ccc6cc(OCCCC)ccc6c5)ccc3n4-c3nc(-c4ccc(C(C)(CC)CC)cc4)nc(-c4ccc(C(C)(CC)CC)cc4)n3)ccc2c1
InChIInChI=1S/C67H70N4O2/c1-9-15-37-72-57-33-25-49-39-47(17-19-51(49)41-57)53-27-35-61-59(43-53)60-44-54(48-18-20-52-42-58(73-38-16-10-2)34-26-50(52)40-48)28-36-62(60)71(61)65-69-63(45-21-29-55(30-22-45)66(7,11-3)12-4)68-64(70-65)46-23-31-56(32-24-46)67(8,13-5)14-6/h17-36,39-44H,9-16,37-38H2,1-8H3
InChIKeyBLBAZICQJBQEJU-UHFFFAOYSA-N
MW963.32 g/mol
LogP18.46
Rot. Bonds19

About 9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole

9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole (PubChem CID 88883106) has the molecular formula C67H70N4O2 and a molecular weight of 963.32 g/mol. Its IUPAC name is 9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole.

Molecular Properties

Compound Name9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole
PubChem CID88883106
Molecular FormulaC67H70N4O2
Molecular Weight963.32 g/mol
Exact Mass962.55
IUPAC Name9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole
SMILESCCCCOc1ccc2cc(-c3ccc4c(c3)c3cc(-c5ccc6cc(OCCCC)ccc6c5)ccc3n4-c3nc(-c4ccc(C(C)(CC)CC)cc4)nc(-c4ccc(C(C)(CC)CC)cc4)n3)ccc2c1
InChIInChI=1S/C67H70N4O2/c1-9-15-37-72-57-33-25-49-39-47(17-19-51(49)41-57)53-27-35-61-59(43-53)60-44-54(48-18-20-52-42-58(73-38-16-10-2)34-26-50(52)40-48)28-36-62(60)71(61)65-69-63(45-21-29-55(30-22-45)66(7,11-3)12-4)68-64(70-65)46-23-31-56(32-24-46)67(8,13-5)14-6/h17-36,39-44H,9-16,37-38H2,1-8H3
InChIKeyBLBAZICQJBQEJU-UHFFFAOYSA-N
XLogP18.46
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.32
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole?
The IUPAC name of 9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole (CID 88883106) is 9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole.
What is the SMILES notation for 9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole?
The canonical SMILES for 9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole is CCCCOc1ccc2cc(-c3ccc4c(c3)c3cc(-c5ccc6cc(OCCCC)ccc6c5)ccc3n4-c3nc(-c4ccc(C(C)(CC)CC)cc4)nc(-c4ccc(C(C)(CC)CC)cc4)n3)ccc2c1.
What is the InChIKey of 9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole?
The InChIKey is BLBAZICQJBQEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H70N4O2/c1-9-15-37-72-57-33-25-49-39-47(17-19-51(49)41-57)53-27-35-61-59(43-53)60-44-54(48-18-20-52-42-58(73-38-16-10-2)34-26-50(52)40-48)28-36-62(60)71(61)65-69-63(45-21-29-55(30-22-45)66(7,11-3)12-4)68-64(70-65)46-23-31-56(32-24-46)67(8,13-5)14-6/h17-36,39-44H,9-16,37-38H2,1-8H3.
What are the key properties of 9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole?
9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole has a molecular weight of 963.32 g/mol, XLogP of 18.46, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4,6-bis[4-(3-methylpentan-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-bis(6-butoxynaphthalen-2-yl)carbazole is sourced from PubChem (CID 88883106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).