21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]

C59H40N2 — CID 145073700

About 21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]

21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] (PubChem CID 145073700) has the molecular formula C59H40N2 and a molecular weight of 776.98 g/mol. Its IUPAC name is 21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene].

Molecular Properties

• Compound Name: 21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
• PubChem CID: 145073700
• Molecular Formula: C59H40N2
• Molecular Weight: 776.98 g/mol
• Exact Mass: 776.32
• IUPAC Name: 21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
• SMILES: CC1(C)c2cc3c4ccccc4n(-c4cccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6-c6ccccc65)c4)c3cc2C2C=CC=CC21
• InChI: InChI=1S/C59H40N2/c1-58(2)48-24-9-3-20-39(48)45-34-56-46(33-52(45)58)42-23-8-14-29-55(42)61(56)36-17-15-16-35(30-36)57-47-31-44-40-21-6-12-27-51(40)59(53(44)32-43(47)41-22-7-13-28-54(41)60-57)49-25-10-4-18-37(49)38-19-5-11-26-50(38)59/h3-34,39,48H,1-2H3
• InChIKey: BBAPZXPEINZBEL-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.98
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The IUPAC name of 21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] (CID 145073700) is 21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene].

What is the SMILES notation for 21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The canonical SMILES for 21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] is CC1(C)c2cc3c4ccccc4n(-c4cccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6-c6ccccc65)c4)c3cc2C2C=CC=CC21.

What is the InChIKey of 21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The InChIKey is BBAPZXPEINZBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2/c1-58(2)48-24-9-3-20-39(48)45-34-56-46(33-52(45)58)42-23-8-14-29-55(42)61(56)36-17-15-16-35(30-36)57-47-31-44-40-21-6-12-27-51(40)59(53(44)32-43(47)41-22-7-13-28-54(41)60-57)49-25-10-4-18-37(49)38-19-5-11-26-50(38)59/h3-34,39,48H,1-2H3.

What are the key properties of 21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] has a molecular weight of 776.98 g/mol, XLogP of 14.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] is sourced from PubChem (CID 145073700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).