6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline

C46H33N3 — CID 174296408

IUPAC6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline
SMILESC/C1=C(c2ccccc2)/N=C(c2cc3ncccc3c3c2ccc2ccccc23)\N=C(\c2ccc3cc(-c4ccccc4)ccc3c2)CC1
InChIInChI=1S/C46H33N3/c1-30-18-25-42(37-22-21-35-27-34(19-20-36(35)28-37)31-11-4-2-5-12-31)48-46(49-45(30)33-14-6-3-7-15-33)41-29-43-40(17-10-26-47-43)44-38-16-9-8-13-32(38)23-24-39(41)44/h2-17,19-24,26-29H,18,25H2,1H3/b45-30-,48-42+,49-46-
InChIKeyQFYFLQILBMMYFH-ARXLPMQYSA-N
MW627.79 g/mol
LogP11.82
Rot. Bonds4

About 6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline

6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline (PubChem CID 174296408) has the molecular formula C46H33N3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline.

Molecular Properties

Compound Name6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline
PubChem CID174296408
Molecular FormulaC46H33N3
Molecular Weight627.79 g/mol
Exact Mass627.27
IUPAC Name6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline
SMILESC/C1=C(c2ccccc2)/N=C(c2cc3ncccc3c3c2ccc2ccccc23)\N=C(\c2ccc3cc(-c4ccccc4)ccc3c2)CC1
InChIInChI=1S/C46H33N3/c1-30-18-25-42(37-22-21-35-27-34(19-20-36(35)28-37)31-11-4-2-5-12-31)48-46(49-45(30)33-14-6-3-7-15-33)41-29-43-40(17-10-26-47-43)44-38-16-9-8-13-32(38)23-24-39(41)44/h2-17,19-24,26-29H,18,25H2,1H3/b45-30-,48-42+,49-46-
InChIKeyQFYFLQILBMMYFH-ARXLPMQYSA-N
XLogP11.82
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline with MolForge

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Launch Full Analysis

Related Compounds

2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine
CID 174296515
5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 134958577
6-[6-(9,10-dinaphthalen-1-ylanthracen-2-yl)naphthalen-2-yl]benzo[f]quinoline
CID 58323733
6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline
CID 58323837
(7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine
CID 155198001
6-[4-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]benzo[k]phenanthridine
CID 146231062
2,7-bis(3-phenylphenyl)benzo[c]phenanthrene
CID 140710635
6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine
CID 170296561
6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 135199013
5-(5-naphthalen-2-yl-6,11-diphenyl-8-quinolin-5-ylbenzo[a]tetracen-13-yl)quinoline
CID 89178164
7-(3-dibenzofuran-1-ylphenyl)-6-methyl-4-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-5H-1,3-diazepine
CID 170295610
2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134577277

Frequently Asked Questions

What is the IUPAC name of 6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline?
The IUPAC name of 6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline (CID 174296408) is 6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline.
What is the SMILES notation for 6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline?
The canonical SMILES for 6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline is C/C1=C(c2ccccc2)/N=C(c2cc3ncccc3c3c2ccc2ccccc23)\N=C(\c2ccc3cc(-c4ccccc4)ccc3c2)CC1.
What is the InChIKey of 6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline?
The InChIKey is QFYFLQILBMMYFH-ARXLPMQYSA-N. The full InChI is InChI=1S/C46H33N3/c1-30-18-25-42(37-22-21-35-27-34(19-20-36(35)28-37)31-11-4-2-5-12-31)48-46(49-45(30)33-14-6-3-7-15-33)41-29-43-40(17-10-26-47-43)44-38-16-9-8-13-32(38)23-24-39(41)44/h2-17,19-24,26-29H,18,25H2,1H3/b45-30-,48-42+,49-46-.
What are the key properties of 6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline?
6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline has a molecular weight of 627.79 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7E)-7-methyl-8-phenyl-4-(6-phenylnaphthalen-2-yl)-5,6-dihydro-1,3-diazocin-2-yl]naphtho[1,2-f]quinoline is sourced from PubChem (CID 174296408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).