1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine

C54H90N4 — CID 140550374

About 1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine

1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (PubChem CID 140550374) has the molecular formula C54H90N4 and a molecular weight of 795.34 g/mol. Its IUPAC name is 1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
• PubChem CID: 140550374
• Molecular Formula: C54H90N4
• Molecular Weight: 795.34 g/mol
• Exact Mass: 794.72
• IUPAC Name: 1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
• SMILES: C1CCC(N(C2CCC3CCC4C5C(CCC2C35)CCC4N(C2CCCCN2)C2C3CCCCC3CC3CCCCC32)C2C3CCCCC3CC3CCCCC32)NC1
• InChI: InChI=1S/C54H90N4/c1-5-17-41-37(13-1)33-38-14-2-6-18-42(38)53(41)57(49-21-9-11-31-55-49)47-29-25-35-24-28-46-48(30-26-36-23-27-45(47)51(35)52(36)46)58(50-22-10-12-32-56-50)54-43-19-7-3-15-39(43)34-40-16-4-8-20-44(40)54/h35-56H,1-34H2
• InChIKey: OHMSBQXFCAJHCQ-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 30.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.34
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (CID 140550374) is 1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine is C1CCC(N(C2CCC3CCC4C5C(CCC2C35)CCC4N(C2CCCCN2)C2C3CCCCC3CC3CCCCC32)C2C3CCCCC3CC3CCCCC32)NC1.

What is the InChIKey of 1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

The InChIKey is OHMSBQXFCAJHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H90N4/c1-5-17-41-37(13-1)33-38-14-2-6-18-42(38)53(41)57(49-21-9-11-31-55-49)47-29-25-35-24-28-46-48(30-26-36-23-27-45(47)51(35)52(36)46)58(50-22-10-12-32-56-50)54-43-19-7-3-15-39(43)34-40-16-4-8-20-44(40)54/h35-56H,1-34H2.

What are the key properties of 1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine has a molecular weight of 795.34 g/mol, XLogP of 12.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine is sourced from PubChem (CID 140550374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).