9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine

C71H54N2S2 — CID 130195372

About 9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine

9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine (PubChem CID 130195372) has the molecular formula C71H54N2S2 and a molecular weight of 999.36 g/mol. Its IUPAC name is 9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine.

Molecular Properties

• Compound Name: 9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
• PubChem CID: 130195372
• Molecular Formula: C71H54N2S2
• Molecular Weight: 999.36 g/mol
• Exact Mass: 998.37
• IUPAC Name: 9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
• SMILES: CCc1cc(N(c2cccc(-c3ccccc3)c2)c2cccc3c4c(sc23)CCC=C4)c2cc3c4c(cc(N(c5cccc(-c6ccccc6)c5)c5cccc6c5sc5ccccc56)c5ccc1c2c54)CCC3(C)C
• InChI: InChI=1S/C71H54N2S2/c1-4-44-41-63(73(51-26-16-24-48(40-51)46-21-9-6-10-22-46)61-32-18-30-56-54-28-12-14-34-65(54)75-70(56)61)58-43-59-66-49(37-38-71(59,2)3)42-62(57-36-35-52(44)67(58)68(57)66)72(50-25-15-23-47(39-50)45-19-7-5-8-20-45)60-31-17-29-55-53-27-11-13-33-64(53)74-69(55)60/h5-13,15-33,35-36,39-43H,4,14,34,37-38H2,1-3H3
• InChIKey: BVNAVILHDAGFDL-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.36
LogP ≤ 5	21.19
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 9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

The IUPAC name of 9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine (CID 130195372) is 9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine.

What is the SMILES notation for 9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

The canonical SMILES for 9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine is CCc1cc(N(c2cccc(-c3ccccc3)c2)c2cccc3c4c(sc23)CCC=C4)c2cc3c4c(cc(N(c5cccc(-c6ccccc6)c5)c5cccc6c5sc5ccccc56)c5ccc1c2c54)CCC3(C)C.

What is the InChIKey of 9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

The InChIKey is BVNAVILHDAGFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H54N2S2/c1-4-44-41-63(73(51-26-16-24-48(40-51)46-21-9-6-10-22-46)61-32-18-30-56-54-28-12-14-34-65(54)75-70(56)61)58-43-59-66-49(37-38-71(59,2)3)42-62(57-36-35-52(44)67(58)68(57)66)72(50-25-15-23-47(39-50)45-19-7-5-8-20-45)60-31-17-29-55-53-27-11-13-33-64(53)74-69(55)60/h5-13,15-33,35-36,39-43H,4,14,34,37-38H2,1-3H3.

What are the key properties of 9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine has a molecular weight of 999.36 g/mol, XLogP of 21.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-dibenzothiophen-4-yl-2-N-(6,7-dihydrodibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine is sourced from PubChem (CID 130195372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).