10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine

C87H62N4S4 — CID 88555736

About 10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine

10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine (PubChem CID 88555736) has the molecular formula C87H62N4S4 and a molecular weight of 1291.75 g/mol. Its IUPAC name is 10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine.

Molecular Properties

• Compound Name: 10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine
• PubChem CID: 88555736
• Molecular Formula: C87H62N4S4
• Molecular Weight: 1291.75 g/mol
• Exact Mass: 1290.39
• IUPAC Name: 10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine
• SMILES: CC1(C)c2cc(N(c3cccs3)c3ccccc3-c3ccccc3)ccc2-c2cc3c(N(c4cccs4)c4ccccc4-c4ccccc4)c4cc(N(c5cccs5)c5ccccc5-c5ccccc5)ccc4c(N(c4cccs4)c4ccccc4-c4ccccc4)c3cc21
• InChI: InChI=1S/C87H62N4S4/c1-87(2)75-56-64(89(82-44-24-52-93-82)78-40-20-16-36-66(78)60-29-9-4-10-30-60)47-49-69(75)71-57-73-74(58-76(71)87)85(90(83-45-25-53-94-83)79-41-21-17-37-67(79)61-31-11-5-12-32-61)70-50-48-63(88(81-43-23-51-92-81)77-39-19-15-35-65(77)59-27-7-3-8-28-59)55-72(70)86(73)91(84-46-26-54-95-84)80-42-22-18-38-68(80)62-33-13-6-14-34-62/h3-58H,1-2H3
• InChIKey: BYQCRKNHCOFRKI-UHFFFAOYSA-N
• XLogP: 27.09
• TPSA: 12.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1291.75
LogP ≤ 5	27.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine?

The IUPAC name of 10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine (CID 88555736) is 10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine.

What is the SMILES notation for 10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine?

The canonical SMILES for 10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine is CC1(C)c2cc(N(c3cccs3)c3ccccc3-c3ccccc3)ccc2-c2cc3c(N(c4cccs4)c4ccccc4-c4ccccc4)c4cc(N(c5cccs5)c5ccccc5-c5ccccc5)ccc4c(N(c4cccs4)c4ccccc4-c4ccccc4)c3cc21.

What is the InChIKey of 10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine?

The InChIKey is BYQCRKNHCOFRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H62N4S4/c1-87(2)75-56-64(89(82-44-24-52-93-82)78-40-20-16-36-66(78)60-29-9-4-10-30-60)47-49-69(75)71-57-73-74(58-76(71)87)85(90(83-45-25-53-94-83)79-41-21-17-37-67(79)61-31-11-5-12-32-61)70-50-48-63(88(81-43-23-51-92-81)77-39-19-15-35-65(77)59-27-7-3-8-28-59)55-72(70)86(73)91(84-46-26-54-95-84)80-42-22-18-38-68(80)62-33-13-6-14-34-62/h3-58H,1-2H3.

What are the key properties of 10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine?

10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine has a molecular weight of 1291.75 g/mol, XLogP of 27.09, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(2-phenylphenyl)-7-N,14-N,18-N,21-N-tetrathiophen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine is sourced from PubChem (CID 88555736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).