7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine

C37H26N2 — CID 59183069

IUPAC7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine
SMILESc1ccc(-c2c3ccccc3c(N3c4ccccc4CCc4ccccc43)c3cnc4ccccc4c23)cc1
InChIInChI=1S/C37H26N2/c1-2-14-27(15-3-1)35-28-16-6-7-17-29(28)37(31-24-38-32-19-9-8-18-30(32)36(31)35)39-33-20-10-4-12-25(33)22-23-26-13-5-11-21-34(26)39/h1-21,24H,22-23H2
InChIKeyCJAHEECRZXPNAV-UHFFFAOYSA-N
MW498.63 g/mol
LogP9.78
Rot. Bonds2

About 7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine

7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine (PubChem CID 59183069) has the molecular formula C37H26N2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine.

Molecular Properties

Compound Name7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine
PubChem CID59183069
Molecular FormulaC37H26N2
Molecular Weight498.63 g/mol
Exact Mass498.21
IUPAC Name7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine
SMILESc1ccc(-c2c3ccccc3c(N3c4ccccc4CCc4ccccc43)c3cnc4ccccc4c23)cc1
InChIInChI=1S/C37H26N2/c1-2-14-27(15-3-1)35-28-16-6-7-17-29(28)37(31-24-38-32-19-9-8-18-30(32)36(31)35)39-33-20-10-4-12-25(33)22-23-26-13-5-11-21-34(26)39/h1-21,24H,22-23H2
InChIKeyCJAHEECRZXPNAV-UHFFFAOYSA-N
XLogP9.78
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine
CID 59183478
7-(1,2-dihydroacenaphthylen-5-yl)-12-phenylbenzo[j]phenanthridine
CID 59184104
12-phenyl-7-(4-phenylphenyl)benzo[j]phenanthridine
CID 59183703
7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine
CID 59183234
7-perylen-3-yl-12-phenylbenzo[j]phenanthridine
CID 59183304
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine
CID 59184043
7-[4-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)naphthalen-1-yl]-12-phenylbenzo[j]phenanthridine
CID 59183772
7-(3-naphthalen-2-ylphenyl)-12-phenylbenzo[j]phenanthridine
CID 59183474
7,12-bis(4-methoxyphenyl)benzo[j]phenanthridine
CID 59182915
7,12-bis(9H-acridin-10-yl)benzo[j]phenanthridine;7,12-bis(benzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine;7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine;7,12-bis(3,4-dihydro-2H-quinolin-1-yl)benzo[j]phenanthridine;7,12-bis(4-methoxyphenyl)naphtho[2,3-c]quinolizin-13-ium;10-(7-phenoxazin-10-ylbenzo[j]phenanthridin-12-yl)phenoxazine
CID 161318540
11-(5-naphthalen-1-ylbenzo[g]isoquinolin-10-yl)-5,6-dihydrobenzo[b][1]benzazepine
CID 59183513
7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine
CID 59183884

Frequently Asked Questions

What is the IUPAC name of 7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine?
The IUPAC name of 7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine (CID 59183069) is 7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine.
What is the SMILES notation for 7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine?
The canonical SMILES for 7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine is c1ccc(-c2c3ccccc3c(N3c4ccccc4CCc4ccccc43)c3cnc4ccccc4c23)cc1.
What is the InChIKey of 7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine?
The InChIKey is CJAHEECRZXPNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2/c1-2-14-27(15-3-1)35-28-16-6-7-17-29(28)37(31-24-38-32-19-9-8-18-30(32)36(31)35)39-33-20-10-4-12-25(33)22-23-26-13-5-11-21-34(26)39/h1-21,24H,22-23H2.
What are the key properties of 7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine?
7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine has a molecular weight of 498.63 g/mol, XLogP of 9.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-12-phenylbenzo[j]phenanthridine is sourced from PubChem (CID 59183069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).