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

C45H33N3 — CID 59183478

IUPAC7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine
SMILESc1ccc2c(c1)CCc1ccccc1N2c1c2ccccc2c(N2c3ccccc3CCc3ccccc32)c2c1cnc1ccccc12
InChIInChI=1S/C45H33N3/c1-9-21-39-30(13-1)25-26-31-14-2-10-22-40(31)47(39)44-34-17-5-6-18-35(34)45(43-36-19-7-8-20-38(36)46-29-37(43)44)48-41-23-11-3-15-32(41)27-28-33-16-4-12-24-42(33)48/h1-24,29H,25-28H2
InChIKeyLWXJIRPDLAPQJJ-UHFFFAOYSA-N
MW615.78 g/mol
LogP11.68
Rot. Bonds2

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

7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine (PubChem CID 59183478) has the molecular formula C45H33N3 and a molecular weight of 615.78 g/mol. Its IUPAC name is 7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine.

Molecular Properties

Compound Name7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine
PubChem CID59183478
Molecular FormulaC45H33N3
Molecular Weight615.78 g/mol
Exact Mass615.27
IUPAC Name7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine
SMILESc1ccc2c(c1)CCc1ccccc1N2c1c2ccccc2c(N2c3ccccc3CCc3ccccc32)c2c1cnc1ccccc12
InChIInChI=1S/C45H33N3/c1-9-21-39-30(13-1)25-26-31-14-2-10-22-40(31)47(39)44-34-17-5-6-18-35(34)45(43-36-19-7-8-20-38(36)46-29-37(43)44)48-41-23-11-3-15-32(41)27-28-33-16-4-12-24-42(33)48/h1-24,29H,25-28H2
InChIKeyLWXJIRPDLAPQJJ-UHFFFAOYSA-N
XLogP11.68
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine?
The IUPAC name of 7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine (CID 59183478) is 7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine.
What is the SMILES notation for 7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine?
The canonical SMILES for 7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine is c1ccc2c(c1)CCc1ccccc1N2c1c2ccccc2c(N2c3ccccc3CCc3ccccc32)c2c1cnc1ccccc12.
What is the InChIKey of 7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine?
The InChIKey is LWXJIRPDLAPQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3/c1-9-21-39-30(13-1)25-26-31-14-2-10-22-40(31)47(39)44-34-17-5-6-18-35(34)45(43-36-19-7-8-20-38(36)46-29-37(43)44)48-41-23-11-3-15-32(41)27-28-33-16-4-12-24-42(33)48/h1-24,29H,25-28H2.
What are the key properties of 7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine?
7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine has a molecular weight of 615.78 g/mol, XLogP of 11.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine is sourced from PubChem (CID 59183478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).