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

C48H31N3S — CID 164957633

IUPAC7-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
SMILESc1ccc(N(c2ccccc2)c2ccc3cc4sc5c(c4cc3c2)c2ccc(N(c3ccccc3)c3ccccc3)c3c4ccccc4n5c23)cc1
InChIInChI=1S/C48H31N3S/c1-5-15-34(16-6-1)49(35-17-7-2-8-18-35)38-26-25-32-31-44-41(30-33(32)29-38)45-40-27-28-43(50(36-19-9-3-10-20-36)37-21-11-4-12-22-37)46-39-23-13-14-24-42(39)51(47(40)46)48(45)52-44/h1-31H
InChIKeyBJUUJIXTAFJQNA-UHFFFAOYSA-N
MW681.86 g/mol
LogP14.14
Rot. Bonds6

About 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

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 (PubChem CID 164957633) has the molecular formula C48H31N3S and a molecular weight of 681.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID164957633
Molecular FormulaC48H31N3S
Molecular Weight681.86 g/mol
Exact Mass681.22
IUPAC Name7-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
SMILESc1ccc(N(c2ccccc2)c2ccc3cc4sc5c(c4cc3c2)c2ccc(N(c3ccccc3)c3ccccc3)c3c4ccccc4n5c23)cc1
InChIInChI=1S/C48H31N3S/c1-5-15-34(16-6-1)49(35-17-7-2-8-18-35)38-26-25-32-31-44-41(30-33(32)29-38)45-40-27-28-43(50(36-19-9-3-10-20-36)37-21-11-4-12-22-37)46-39-23-13-14-24-42(39)51(47(40)46)48(45)52-44/h1-31H
InChIKeyBJUUJIXTAFJQNA-UHFFFAOYSA-N
XLogP14.14
TPSA10.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
23-tert-butyl-10-N,27-N-bis(4-tert-butylphenyl)-10-N,27-N-diphenyl-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine
CID 164840313
7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 164839404
N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline
CID 137451719
13-N,28-N-bis(3-deuteriophenyl)-13-N,28-N-diphenyl-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 164841250
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
13-N,28-N,3,18-tetraphenyl-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 155641619
N-naphthalen-2-yl-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-amine
CID 90263616
1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine
CID 162473451
10-N,27-N-bis(4-tert-butylphenyl)-10-N,27-N,23-triphenyl-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine
CID 164840134
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccccc2)c2ccc3cc4sc5c(c4cc3c2)c2ccc(N(c3ccccc3)c3ccccc3)c3c4ccccc4n5c23)cc1.
What is the InChIKey of 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?
The InChIKey is BJUUJIXTAFJQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3S/c1-5-15-34(16-6-1)49(35-17-7-2-8-18-35)38-26-25-32-31-44-41(30-33(32)29-38)45-40-27-28-43(50(36-19-9-3-10-20-36)37-21-11-4-12-22-37)46-39-23-13-14-24-42(39)51(47(40)46)48(45)52-44/h1-31H.
What are the key properties of 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?
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 has a molecular weight of 681.86 g/mol, XLogP of 14.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164957633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).