11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole

C50H29NO — CID 177264833

About 11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole

11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole (PubChem CID 177264833) has the molecular formula C50H29NO and a molecular weight of 659.79 g/mol. Its IUPAC name is 11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole.

Molecular Properties

• Compound Name: 11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole
• PubChem CID: 177264833
• Molecular Formula: C50H29NO
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.22
• IUPAC Name: 11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3ccc4ccccc4c32)c(-c2c3ccccc3c(-c3ccc4oc5cccc6ccc3c4c65)c3ccccc23)c1
• InChI: InChI=1S/C50H29NO/c1-2-14-32-30(12-1)24-27-40-33-15-7-9-21-42(33)51(50(32)40)43-22-10-8-20-41(43)48-36-18-5-3-16-34(36)47(35-17-4-6-19-37(35)48)38-28-29-45-49-39(38)26-25-31-13-11-23-44(52-45)46(31)49/h1-29H
• InChIKey: VBUGLSVYAJGPBO-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole?

The IUPAC name of 11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole (CID 177264833) is 11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole.

What is the SMILES notation for 11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole?

The canonical SMILES for 11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole is c1ccc(-n2c3ccccc3c3ccc4ccccc4c32)c(-c2c3ccccc3c(-c3ccc4oc5cccc6ccc3c4c65)c3ccccc23)c1.

What is the InChIKey of 11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole?

The InChIKey is VBUGLSVYAJGPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NO/c1-2-14-32-30(12-1)24-27-40-33-15-7-9-21-42(33)51(50(32)40)43-22-10-8-20-41(43)48-36-18-5-3-16-34(36)47(35-17-4-6-19-37(35)48)38-28-29-45-49-39(38)26-25-31-13-11-23-44(52-45)46(31)49/h1-29H.

What are the key properties of 11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole?

11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole has a molecular weight of 659.79 g/mol, XLogP of 14.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-[10-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anthracen-9-yl]phenyl]benzo[a]carbazole is sourced from PubChem (CID 177264833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).