N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine

About N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine

N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine (PubChem CID 170280684) has the molecular formula C58H35N3S and a molecular weight of 806.01 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine.

Molecular Properties

Compound Name	N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
PubChem CID	170280684
Molecular Formula	C58H35N3S
Molecular Weight	806.01 g/mol
Exact Mass	805.26
IUPAC Name	N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
SMILES	c1ccc(-c2cccc3cccc(-c4ccc(N(c5ccc6sc7ccccc7c6c5)c5ccc6c(c5)n5c7ccccc7c7ccc8c9ccccc9n6c8c75)cc4)c23)cc1
InChI	InChI=1S/C58H35N3S/c1-2-12-36(13-3-1)42-19-10-14-38-15-11-20-43(56(38)42)37-24-26-39(27-25-37)59(40-29-33-55-49(34-40)46-18-6-9-23-54(46)62-55)41-28-32-52-53(35-41)61-51-22-8-5-17-45(51)48-31-30-47-44-16-4-7-21-50(44)60(52)57(47)58(48)61/h1-35H
InChIKey	JWJRXGLZNLDHPR-UHFFFAOYSA-N
XLogP	16.57
TPSA	12.06 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.01
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?

The IUPAC name of N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine (CID 170280684) is N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine.

What is the SMILES notation for N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?

The canonical SMILES for N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine is c1ccc(-c2cccc3cccc(-c4ccc(N(c5ccc6sc7ccccc7c6c5)c5ccc6c(c5)n5c7ccccc7c7ccc8c9ccccc9n6c8c75)cc4)c23)cc1.

What is the InChIKey of N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?

The InChIKey is JWJRXGLZNLDHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3S/c1-2-12-36(13-3-1)42-19-10-14-38-15-11-20-43(56(38)42)37-24-26-39(27-25-37)59(40-29-33-55-49(34-40)46-18-6-9-23-54(46)62-55)41-28-32-52-53(35-41)61-51-22-8-5-17-45(51)48-31-30-47-44-16-4-7-21-50(44)60(52)57(47)58(48)61/h1-35H.

What are the key properties of N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?

N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine has a molecular weight of 806.01 g/mol, XLogP of 16.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine is sourced from PubChem (CID 170280684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).