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

C48H28N2S2 — CID 145355220

IUPACN-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
SMILESc1ccc2c(c1)sc1ccc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4ccc5c6ccccc6n6c7ccccc7c4c56)cc3)cc12
InChIInChI=1S/C48H28N2S2/c1-5-13-40-33(9-1)36-23-24-42(47-37-12-2-6-14-41(37)50(40)48(36)47)49(32-22-26-46-39(28-32)35-11-4-8-16-44(35)52-46)31-20-17-29(18-21-31)30-19-25-45-38(27-30)34-10-3-7-15-43(34)51-45/h1-28H
InChIKeyICYLQIPGRUPAPX-UHFFFAOYSA-N
MW696.90 g/mol
LogP14.71
Rot. Bonds4

About 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

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 (PubChem CID 145355220) has the molecular formula C48H28N2S2 and a molecular weight of 696.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID145355220
Molecular FormulaC48H28N2S2
Molecular Weight696.90 g/mol
Exact Mass696.17
IUPAC NameN-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
SMILESc1ccc2c(c1)sc1ccc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4ccc5c6ccccc6n6c7ccccc7c4c56)cc3)cc12
InChIInChI=1S/C48H28N2S2/c1-5-13-40-33(9-1)36-23-24-42(47-37-12-2-6-14-41(37)50(40)48(36)47)49(32-22-26-46-39(28-32)35-11-4-8-16-44(35)52-46)31-20-17-29(18-21-31)30-19-25-45-38(27-30)34-10-3-7-15-43(34)51-45/h1-28H
InChIKeyICYLQIPGRUPAPX-UHFFFAOYSA-N
XLogP14.71
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-(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-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline;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-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)aniline;N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
CID 160951895
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-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-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
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-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-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 145355198
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
10-N,22-N-diphenyl-10-N,22-N-bis(3-phenylphenyl)-7-thia-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19(30),20,22,24,26,28-tetradecaene-10,22-diamine
CID 164840294
N-[4-(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-yl)phenyl]-N-dibenzothiophen-2-yldibenzofuran-2-amine;N-[4-(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-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(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-yl)phenyl]-N-(4-dibenzothiophen-3-ylphenyl)-4-phenylaniline
CID 159239461
N-(4-dibenzothiophen-1-ylphenyl)-N-(9H-fluoren-3-yl)-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 145355148
13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 138506964

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)sc1ccc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4ccc5c6ccccc6n6c7ccccc7c4c56)cc3)cc12.
What is the InChIKey of 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?
The InChIKey is ICYLQIPGRUPAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2S2/c1-5-13-40-33(9-1)36-23-24-42(47-37-12-2-6-14-41(37)50(40)48(36)47)49(32-22-26-46-39(28-32)35-11-4-8-16-44(35)52-46)31-20-17-29(18-21-31)30-19-25-45-38(27-30)34-10-3-7-15-43(34)51-45/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 696.90 g/mol, XLogP of 14.71, 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-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 is sourced from PubChem (CID 145355220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).