18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

C66H46N2OS — CID 121260178

About 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (PubChem CID 121260178) has the molecular formula C66H46N2OS and a molecular weight of 915.17 g/mol. Its IUPAC name is 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

Molecular Properties

• Compound Name: 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
• PubChem CID: 121260178
• Molecular Formula: C66H46N2OS
• Molecular Weight: 915.17 g/mol
• Exact Mass: 914.33
• IUPAC Name: 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
• SMILES: Cc1cccc2c3cc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc4)ccc3c3sc4cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)ccc4c3c12
• InChI: InChI=1S/C66H46N2OS/c1-41-18-16-26-51-55-38-44(68(58-29-14-11-23-47(58)42-19-6-4-7-20-42)45-32-35-49-48-24-10-13-28-56(48)66(2,3)57(49)39-45)33-36-53(55)65-63(62(41)51)54-37-34-46(40-61(54)70-65)67(43-21-8-5-9-22-43)59-30-17-27-52-50-25-12-15-31-60(50)69-64(52)59/h4-40H,1-3H3
• InChIKey: GXTBMBKKVVWGEN-UHFFFAOYSA-N
• XLogP: 19.48
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.17
LogP ≤ 5	19.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The IUPAC name of 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (CID 121260178) is 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

What is the SMILES notation for 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The canonical SMILES for 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is Cc1cccc2c3cc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc4)ccc3c3sc4cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)ccc4c3c12.

What is the InChIKey of 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The InChIKey is GXTBMBKKVVWGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N2OS/c1-41-18-16-26-51-55-38-44(68(58-29-14-11-23-47(58)42-19-6-4-7-20-42)45-32-35-49-48-24-10-13-28-56(48)66(2,3)57(49)39-45)33-36-53(55)65-63(62(41)51)54-37-34-46(40-61(54)70-65)67(43-21-8-5-9-22-43)59-30-17-27-52-50-25-12-15-31-60(50)69-64(52)59/h4-40H,1-3H3.

What are the key properties of 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine has a molecular weight of 915.17 g/mol, XLogP of 19.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is sourced from PubChem (CID 121260178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).