2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline

C65H46N2 — CID 118349395

About 2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline

2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline (PubChem CID 118349395) has the molecular formula C65H46N2 and a molecular weight of 855.10 g/mol. Its IUPAC name is 2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline.

Molecular Properties

• Compound Name: 2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline
• PubChem CID: 118349395
• Molecular Formula: C65H46N2
• Molecular Weight: 855.10 g/mol
• Exact Mass: 854.37
• IUPAC Name: 2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccccc2-c2cc3c(c4ccccc24)c2c4ccccc4ccc2n3-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
• InChI: InChI=1S/C65H46N2/c1-43-29-34-48(35-30-43)66(49-36-31-44(2)32-37-49)60-28-16-14-25-55(60)57-42-62-64(56-26-12-11-23-52(56)57)63-51-22-10-9-17-45(51)33-40-61(63)67(62)50-38-39-54-53-24-13-15-27-58(53)65(59(54)41-50,46-18-5-3-6-19-46)47-20-7-4-8-21-47/h3-42H,1-2H3
• InChIKey: JJVMOMKOIGBSAK-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.10
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline?

The IUPAC name of 2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline (CID 118349395) is 2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline.

What is the SMILES notation for 2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline?

The canonical SMILES for 2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccccc2-c2cc3c(c4ccccc24)c2c4ccccc4ccc2n3-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.

What is the InChIKey of 2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline?

The InChIKey is JJVMOMKOIGBSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46N2/c1-43-29-34-48(35-30-43)66(49-36-31-44(2)32-37-49)60-28-16-14-25-55(60)57-42-62-64(56-26-12-11-23-52(56)57)63-51-22-10-9-17-45(51)33-40-61(63)67(62)50-38-39-54-53-24-13-15-27-58(53)65(59(54)41-50,46-18-5-3-6-19-46)47-20-7-4-8-21-47/h3-42H,1-2H3.

What are the key properties of 2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline?

2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline has a molecular weight of 855.10 g/mol, XLogP of 17.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline is sourced from PubChem (CID 118349395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).