7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine

C50H31N3S2 — CID 165053536

IUPAC7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3cc4sc5c(c4cc3c2)c2ccc(N(c3ccccc3)c3ccccc3)c3c4sc6ccccc6c4n5c23)cc1
InChIInChI=1S/C50H31N3S2/c1-5-15-34(16-6-1)51(35-17-7-2-8-18-35)38-26-25-32-31-44-41(30-33(32)29-38)45-40-27-28-42(52(36-19-9-3-10-20-36)37-21-11-4-12-22-37)46-47(40)53(50(45)55-44)48-39-23-13-14-24-43(39)54-49(46)48/h1-31H
InChIKeyQASLZQACBPJINY-UHFFFAOYSA-N
MW737.95 g/mol
LogP15.36
Rot. Bonds6

About 7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine

7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine (PubChem CID 165053536) has the molecular formula C50H31N3S2 and a molecular weight of 737.95 g/mol. Its IUPAC name is 7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine.

Molecular Properties

Compound Name7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine
PubChem CID165053536
Molecular FormulaC50H31N3S2
Molecular Weight737.95 g/mol
Exact Mass737.20
IUPAC Name7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3cc4sc5c(c4cc3c2)c2ccc(N(c3ccccc3)c3ccccc3)c3c4sc6ccccc6c4n5c23)cc1
InChIInChI=1S/C50H31N3S2/c1-5-15-34(16-6-1)51(35-17-7-2-8-18-35)38-26-25-32-31-44-41(30-33(32)29-38)45-40-27-28-42(52(36-19-9-3-10-20-36)37-21-11-4-12-22-37)46-47(40)53(50(45)55-44)48-39-23-13-14-24-43(39)54-49(46)48/h1-31H
InChIKeyQASLZQACBPJINY-UHFFFAOYSA-N
XLogP15.36
TPSA10.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.95
LogP ≤ 515.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine with MolForge

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Related Compounds

7-N,7-N,23-N,23-N-tetraphenyl-13-thia-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(26),2(14),3(12),4,6,8,10,16,18,20,22,24-dodecaene-7,23-diamine
CID 164957633
1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine
CID 162473451
N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
CID 162475544
21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine
CID 165090369
N-[3-[3-[dibenzothiophen-1-yl-(6-phenylnaphthalen-2-yl)amino]phenyl]phenyl]-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 167086502
7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine
CID 165082432
N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine
CID 170140707
7-methyl-12-N,22-N-bis(3-phenylphenyl)-12-N,22-N-bis(4-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine
CID 166048673
13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine
CID 166048690
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
1-dibenzothiophen-3-yl-N-naphthalen-2-yl-N-phenylnaphthalen-2-amine
CID 156522899
7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine
CID 166048803

Frequently Asked Questions

What is the IUPAC name of 7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine?
The IUPAC name of 7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine (CID 165053536) is 7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine.
What is the SMILES notation for 7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine?
The canonical SMILES for 7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine is c1ccc(N(c2ccccc2)c2ccc3cc4sc5c(c4cc3c2)c2ccc(N(c3ccccc3)c3ccccc3)c3c4sc6ccccc6c4n5c23)cc1.
What is the InChIKey of 7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine?
The InChIKey is QASLZQACBPJINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S2/c1-5-15-34(16-6-1)51(35-17-7-2-8-18-35)38-26-25-32-31-44-41(30-33(32)29-38)45-40-27-28-42(52(36-19-9-3-10-20-36)37-21-11-4-12-22-37)46-47(40)53(50(45)55-44)48-39-23-13-14-24-43(39)54-49(46)48/h1-31H.
What are the key properties of 7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine?
7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine has a molecular weight of 737.95 g/mol, XLogP of 15.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine is sourced from PubChem (CID 165053536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).