N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine

C61H42N2 — CID 177100411

About N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine

N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine (PubChem CID 177100411) has the molecular formula C61H42N2 and a molecular weight of 803.02 g/mol. Its IUPAC name is N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine
• PubChem CID: 177100411
• Molecular Formula: C61H42N2
• Molecular Weight: 803.02 g/mol
• Exact Mass: 802.33
• IUPAC Name: N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine
• SMILES: CC1(C)c2cc(-c3cccc4c3ccc3ccc5ccc6ccccc6c5c34)ccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21
• InChI: InChI=1S/C61H42N2/c1-61(2)55-36-42(47-21-13-22-53-49(47)32-28-41-27-26-40-25-24-39-14-9-10-19-48(39)59(40)60(41)53)29-33-50(55)51-34-30-46(38-56(51)61)62(43-15-5-3-6-16-43)45-31-35-58-54(37-45)52-20-11-12-23-57(52)63(58)44-17-7-4-8-18-44/h3-38H,1-2H3
• InChIKey: DOSLZUXFKZAEID-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.02
LogP ≤ 5	16.84
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 N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine?

The IUPAC name of N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine (CID 177100411) is N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine.

What is the SMILES notation for N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine?

The canonical SMILES for N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine is CC1(C)c2cc(-c3cccc4c3ccc3ccc5ccc6ccccc6c5c34)ccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.

What is the InChIKey of N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine?

The InChIKey is DOSLZUXFKZAEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2/c1-61(2)55-36-42(47-21-13-22-53-49(47)32-28-41-27-26-40-25-24-39-14-9-10-19-48(39)59(40)60(41)53)29-33-50(55)51-34-30-46(38-56(51)61)62(43-15-5-3-6-16-43)45-31-35-58-54(37-45)52-20-11-12-23-57(52)63(58)44-17-7-4-8-18-44/h3-38H,1-2H3.

What are the key properties of N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine?

N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine has a molecular weight of 803.02 g/mol, XLogP of 16.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9,9-dimethyl-7-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)fluoren-2-yl]-N,9-diphenylcarbazol-3-amine is sourced from PubChem (CID 177100411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).