5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine

About 5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine

5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine (PubChem CID 121430958) has the molecular formula C85H58N2 and a molecular weight of 1107.41 g/mol. Its IUPAC name is 5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine.

Molecular Properties

Compound Name	5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine
PubChem CID	121430958
Molecular Formula	C85H58N2
Molecular Weight	1107.41 g/mol
Exact Mass	1106.46
IUPAC Name	5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine
SMILES	c1ccc(-c2ccc(-c3ccccc3)c(N(c3ccccc3)c3ccc4cc5c(cc4c3)C(c3ccccc3)(c3ccccc3)c3c-5c4ccccc4c4cc(N(c5ccccc5)c5cc(-c6ccccc6)ccc5-c5ccccc5)ccc34)c2)cc1
InChI	InChI=1S/C85H58N2/c1-9-27-59(28-10-1)64-46-50-73(61-31-13-3-14-32-61)81(56-64)86(69-39-21-7-22-40-69)71-48-45-63-54-79-80(55-66(63)53-71)85(67-35-17-5-18-36-67,68-37-19-6-20-38-68)84-77-52-49-72(58-78(77)75-43-25-26-44-76(75)83(79)84)87(70-41-23-8-24-42-70)82-57-65(60-29-11-2-12-30-60)47-51-74(82)62-33-15-4-16-34-62/h1-58H
InChIKey	NWCYDBOMYZIJMK-UHFFFAOYSA-N
XLogP	23.12
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	12
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.41
LogP ≤ 5	23.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine?

The IUPAC name of 5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine (CID 121430958) is 5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine.

What is the SMILES notation for 5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine?

The canonical SMILES for 5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine is c1ccc(-c2ccc(-c3ccccc3)c(N(c3ccccc3)c3ccc4cc5c(cc4c3)C(c3ccccc3)(c3ccccc3)c3c-5c4ccccc4c4cc(N(c5ccccc5)c5cc(-c6ccccc6)ccc5-c5ccccc5)ccc34)c2)cc1.

What is the InChIKey of 5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine?

The InChIKey is NWCYDBOMYZIJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H58N2/c1-9-27-59(28-10-1)64-46-50-73(61-31-13-3-14-32-61)81(56-64)86(69-39-21-7-22-40-69)71-48-45-63-54-79-80(55-66(63)53-71)85(67-35-17-5-18-36-67,68-37-19-6-20-38-68)84-77-52-49-72(58-78(77)75-43-25-26-44-76(75)83(79)84)87(70-41-23-8-24-42-70)82-57-65(60-29-11-2-12-30-60)47-51-74(82)62-33-15-4-16-34-62/h1-58H.

What are the key properties of 5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine?

5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine has a molecular weight of 1107.41 g/mol, XLogP of 23.12, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine is sourced from PubChem (CID 121430958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).