N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

C69H51N — CID 130290230

About N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (PubChem CID 130290230) has the molecular formula C69H51N and a molecular weight of 894.17 g/mol. Its IUPAC name is N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.

Molecular Properties

• Compound Name: N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
• PubChem CID: 130290230
• Molecular Formula: C69H51N
• Molecular Weight: 894.17 g/mol
• Exact Mass: 893.40
• IUPAC Name: N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
• SMILES: CC1(C)c2ccc3ccccc3c2-c2c1cc(N(c1cc3c(c4ccccc14)-c1c(ccc4ccccc14)C3(C)C)c1cc3c(c4ccccc14)-c1c(ccc4ccccc14)C3(C)C)c1ccccc21
• InChI: InChI=1S/C69H51N/c1-67(2)52-34-31-40-19-7-10-22-43(40)61(52)64-49-28-16-13-25-46(49)58(37-55(64)67)70(59-38-56-65(50-29-17-14-26-47(50)59)62-44-23-11-8-20-41(44)32-35-53(62)68(56,3)4)60-39-57-66(51-30-18-15-27-48(51)60)63-45-24-12-9-21-42(45)33-36-54(63)69(57,5)6/h7-39H,1-6H3
• InChIKey: JOJHEDQQTYCMNI-UHFFFAOYSA-N
• XLogP: 18.99
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.17
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

The IUPAC name of N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (CID 130290230) is N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.

What is the SMILES notation for N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

The canonical SMILES for N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is CC1(C)c2ccc3ccccc3c2-c2c1cc(N(c1cc3c(c4ccccc14)-c1c(ccc4ccccc14)C3(C)C)c1cc3c(c4ccccc14)-c1c(ccc4ccccc14)C3(C)C)c1ccccc21.

What is the InChIKey of N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

The InChIKey is JOJHEDQQTYCMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H51N/c1-67(2)52-34-31-40-19-7-10-22-43(40)61(52)64-49-28-16-13-25-46(49)58(37-55(64)67)70(59-38-56-65(50-29-17-14-26-47(50)59)62-44-23-11-8-20-41(44)32-35-53(62)68(56,3)4)60-39-57-66(51-30-18-15-27-48(51)60)63-45-24-12-9-21-42(45)33-36-54(63)69(57,5)6/h7-39H,1-6H3.

What are the key properties of N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine has a molecular weight of 894.17 g/mol, XLogP of 18.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is sourced from PubChem (CID 130290230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).