N-dibenzothiophen-2-yl-N-(4-phenylnaphthalen-1-yl)-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

C52H31N3S — CID 170280667

IUPACN-dibenzothiophen-2-yl-N-(4-phenylnaphthalen-1-yl)-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
SMILESc1ccc(-c2ccc(N(c3ccc4sc5ccccc5c4c3)c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)c3ccccc23)cc1
InChIInChI=1S/C52H31N3S/c1-2-12-32(13-3-1)35-26-28-46(37-15-5-4-14-36(35)37)53(33-23-29-50-43(30-33)40-18-8-11-21-49(40)56-50)34-22-27-47-48(31-34)55-45-20-10-7-17-39(45)42-25-24-41-38-16-6-9-19-44(38)54(47)51(41)52(42)55/h1-31H
InChIKeyTZAIMUOZGVXCGD-UHFFFAOYSA-N
MW729.91 g/mol
LogP14.90
Rot. Bonds4

About N-dibenzothiophen-2-yl-N-(4-phenylnaphthalen-1-yl)-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-phenylnaphthalen-1-yl)-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 170280667) has the molecular formula C52H31N3S and a molecular weight of 729.91 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-(4-phenylnaphthalen-1-yl)-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 NameN-dibenzothiophen-2-yl-N-(4-phenylnaphthalen-1-yl)-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 CID170280667
Molecular FormulaC52H31N3S
Molecular Weight729.91 g/mol
Exact Mass729.22
IUPAC NameN-dibenzothiophen-2-yl-N-(4-phenylnaphthalen-1-yl)-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
SMILESc1ccc(-c2ccc(N(c3ccc4sc5ccccc5c4c3)c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)c3ccccc23)cc1
InChIInChI=1S/C52H31N3S/c1-2-12-32(13-3-1)35-26-28-46(37-15-5-4-14-36(35)37)53(33-23-29-50-43(30-33)40-18-8-11-21-49(40)56-50)34-22-27-47-48(31-34)55-45-20-10-7-17-39(45)42-25-24-41-38-16-6-9-19-44(38)54(47)51(41)52(42)55/h1-31H
InChIKeyTZAIMUOZGVXCGD-UHFFFAOYSA-N
XLogP14.90
TPSA12.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.91
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-dibenzothiophen-2-yl-N-(4-phenylnaphthalen-1-yl)-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 with MolForge

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Related Compounds

N,N-di(dibenzothiophen-2-yl)-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 170280652
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
N-dibenzothiophen-1-yl-N-(4-phenylphenyl)-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 170280857
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719
N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 118186960
N-dibenzothiophen-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine
CID 145355220
N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-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 170280291
N-dibenzothiophen-1-yl-N-naphthalen-1-yl-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 170280690
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 118188127
N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-phenyldibenzothiophen-3-amine
CID 129085320
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzofuran-3-amine
CID 153299753
N-[4-(2-carbazol-9-ylphenyl)naphthalen-1-yl]-N-phenyldibenzothiophen-2-amine
CID 167227767

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-(4-phenylnaphthalen-1-yl)-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-phenylnaphthalen-1-yl)-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 170280667) is N-dibenzothiophen-2-yl-N-(4-phenylnaphthalen-1-yl)-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-phenylnaphthalen-1-yl)-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-phenylnaphthalen-1-yl)-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(-c2ccc(N(c3ccc4sc5ccccc5c4c3)c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)c3ccccc23)cc1.
What is the InChIKey of N-dibenzothiophen-2-yl-N-(4-phenylnaphthalen-1-yl)-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 TZAIMUOZGVXCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3S/c1-2-12-32(13-3-1)35-26-28-46(37-15-5-4-14-36(35)37)53(33-23-29-50-43(30-33)40-18-8-11-21-49(40)56-50)34-22-27-47-48(31-34)55-45-20-10-7-17-39(45)42-25-24-41-38-16-6-9-19-44(38)54(47)51(41)52(42)55/h1-31H.
What are the key properties of N-dibenzothiophen-2-yl-N-(4-phenylnaphthalen-1-yl)-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-phenylnaphthalen-1-yl)-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 729.91 g/mol, XLogP of 14.90, 4 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-phenylnaphthalen-1-yl)-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 170280667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).