3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine

C75H48N2OS2 — CID 122634105

About 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine

3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine (PubChem CID 122634105) has the molecular formula C75H48N2OS2 and a molecular weight of 1057.36 g/mol. Its IUPAC name is 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine
• PubChem CID: 122634105
• Molecular Formula: C75H48N2OS2
• Molecular Weight: 1057.36 g/mol
• Exact Mass: 1056.32
• IUPAC Name: 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine
• SMILES: CC1(C)c2ccccc2-c2c(N(c3cccc(N(c4cccc5oc6ccccc6c45)c4cccc5sc6ccccc6c45)c3-c3ccc4sc5cc6c(ccc7ccccc76)cc5c4c3)c3cccc4ccccc34)cccc21
• InChI: InChI=1S/C75H48N2OS2/c1-75(2)57-26-10-7-23-51(57)72-58(75)27-14-29-62(72)76(59-28-13-20-45-18-4-6-22-50(45)59)60-30-15-31-61(71(60)48-40-41-68-55(43-48)56-42-47-39-38-46-19-3-5-21-49(46)54(47)44-70(56)80-68)77(63-32-16-35-66-73(63)52-24-8-11-34-65(52)78-66)64-33-17-37-69-74(64)53-25-9-12-36-67(53)79-69/h3-44H,1-2H3
• InChIKey: XTWINOROFGECMW-UHFFFAOYSA-N
• XLogP: 22.69
• TPSA: 19.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.36
LogP ≤ 5	22.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine?

The IUPAC name of 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine (CID 122634105) is 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine.

What is the SMILES notation for 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine?

The canonical SMILES for 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine is CC1(C)c2ccccc2-c2c(N(c3cccc(N(c4cccc5oc6ccccc6c45)c4cccc5sc6ccccc6c45)c3-c3ccc4sc5cc6c(ccc7ccccc76)cc5c4c3)c3cccc4ccccc34)cccc21.

What is the InChIKey of 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine?

The InChIKey is XTWINOROFGECMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H48N2OS2/c1-75(2)57-26-10-7-23-51(57)72-58(75)27-14-29-62(72)76(59-28-13-20-45-18-4-6-22-50(45)59)60-30-15-31-61(71(60)48-40-41-68-55(43-48)56-42-47-39-38-46-19-3-5-21-49(46)54(47)44-70(56)80-68)77(63-32-16-35-66-73(63)52-24-8-11-34-65(52)78-66)64-33-17-37-69-74(64)53-25-9-12-36-67(53)79-69/h3-44H,1-2H3.

What are the key properties of 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine?

3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine has a molecular weight of 1057.36 g/mol, XLogP of 22.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine is sourced from PubChem (CID 122634105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).