9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine

C88H72N2 — CID 122663792

About 9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine

9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine (PubChem CID 122663792) has the molecular formula C88H72N2 and a molecular weight of 1157.56 g/mol. Its IUPAC name is 9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine.

Molecular Properties

• Compound Name: 9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
• PubChem CID: 122663792
• Molecular Formula: C88H72N2
• Molecular Weight: 1157.56 g/mol
• Exact Mass: 1156.57
• IUPAC Name: 9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
• SMILES: Cc1ccc2c(N(c3ccc(C(C)C)cc3)c3ccc4c(c3)C(C)(C)c3cc5c6ccccc6c6ccccc6c5cc3-4)c3cc(C)ccc3c(N(c3ccc(C(C)C)cc3)c3ccc4c(c3)C(C)(C)c3cc5c6ccccc6c6ccccc6c5cc3-4)c2c1
• InChI: InChI=1S/C88H72N2/c1-51(2)55-29-33-57(34-30-55)89(59-37-41-69-77-47-73-65-23-15-11-19-61(65)63-21-13-17-25-67(63)75(73)49-83(77)87(7,8)81(69)45-59)85-71-39-27-54(6)44-80(71)86(72-40-28-53(5)43-79(72)85)90(58-35-31-56(32-36-58)52(3)4)60-38-42-70-78-48-74-66-24-16-12-20-62(66)64-22-14-18-26-68(64)76(74)50-84(78)88(9,10)82(70)46-60/h11-52H,1-10H3
• InChIKey: BAYPPXBHSQCMBA-UHFFFAOYSA-N
• XLogP: 25.33
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.56
LogP ≤ 5	25.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine?

The IUPAC name of 9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine (CID 122663792) is 9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine.

What is the SMILES notation for 9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine?

The canonical SMILES for 9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine is Cc1ccc2c(N(c3ccc(C(C)C)cc3)c3ccc4c(c3)C(C)(C)c3cc5c6ccccc6c6ccccc6c5cc3-4)c3cc(C)ccc3c(N(c3ccc(C(C)C)cc3)c3ccc4c(c3)C(C)(C)c3cc5c6ccccc6c6ccccc6c5cc3-4)c2c1.

What is the InChIKey of 9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine?

The InChIKey is BAYPPXBHSQCMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H72N2/c1-51(2)55-29-33-57(34-30-55)89(59-37-41-69-77-47-73-65-23-15-11-19-61(65)63-21-13-17-25-67(63)75(73)49-83(77)87(7,8)81(69)45-59)85-71-39-27-54(6)44-80(71)86(72-40-28-53(5)43-79(72)85)90(58-35-31-56(32-36-58)52(3)4)60-38-42-70-78-48-74-66-24-16-12-20-62(66)64-22-14-18-26-68(64)76(74)50-84(78)88(9,10)82(70)46-60/h11-52H,1-10H3.

What are the key properties of 9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine?

9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine has a molecular weight of 1157.56 g/mol, XLogP of 25.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 122663792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).