2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine

About 2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine

2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine (PubChem CID 130195313) has the molecular formula C72H54N2S2 and a molecular weight of 1011.37 g/mol. Its IUPAC name is 2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine.

Molecular Properties

Compound Name	2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine
PubChem CID	130195313
Molecular Formula	C72H54N2S2
Molecular Weight	1011.37 g/mol
Exact Mass	1010.37
IUPAC Name	2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine
SMILES	CC(C)c1cc(N(c2ccccc2-c2ccccc2)c2cccc3c2sc2ccccc23)c2cc3c4c(cc(N(c5ccccc5-c5ccccc5)c5cccc6c5sc5ccccc56)c5ccc1c2c54)CCC3(C)C
InChI	InChI=1S/C72H54N2S2/c1-44(2)56-43-64(74(60-32-16-12-26-49(60)46-23-9-6-10-24-46)62-34-20-30-54-51-28-14-18-36-66(51)76-71(54)62)57-42-58-67-47(39-40-72(58,3)4)41-63(55-38-37-52(56)68(57)69(55)67)73(59-31-15-11-25-48(59)45-21-7-5-8-22-45)61-33-19-29-53-50-27-13-17-35-65(50)75-70(53)61/h5-38,41-44H,39-40H2,1-4H3
InChIKey	DQRPNKXMEYRMGR-UHFFFAOYSA-N
XLogP	21.94
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.37
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine?

The IUPAC name of 2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine (CID 130195313) is 2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine.

What is the SMILES notation for 2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine?

The canonical SMILES for 2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine is CC(C)c1cc(N(c2ccccc2-c2ccccc2)c2cccc3c2sc2ccccc23)c2cc3c4c(cc(N(c5ccccc5-c5ccccc5)c5cccc6c5sc5ccccc56)c5ccc1c2c54)CCC3(C)C.

What is the InChIKey of 2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine?

The InChIKey is DQRPNKXMEYRMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54N2S2/c1-44(2)56-43-64(74(60-32-16-12-26-49(60)46-23-9-6-10-24-46)62-34-20-30-54-51-28-14-18-36-66(51)76-71(54)62)57-42-58-67-47(39-40-72(58,3)4)41-63(55-38-37-52(56)68(57)69(55)67)73(59-31-15-11-25-48(59)45-21-7-5-8-22-45)61-33-19-29-53-50-27-13-17-35-65(50)75-70(53)61/h5-38,41-44H,39-40H2,1-4H3.

What are the key properties of 2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine?

2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine has a molecular weight of 1011.37 g/mol, XLogP of 21.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine is sourced from PubChem (CID 130195313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).