17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine

C68H39N3O2S — CID 176726598

IUPAC17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine
SMILESc1ccc(N(c2ccc3cc4c(cc3c2)c2cc3sc5ccccc5c3c3c5cc6cc(N(c7ccccc7)c7ccc8oc9ccccc9c8c7)ccc6cc5n4c23)c2ccc3oc4ccccc4c3c2)cc1
InChIInChI=1S/C68H39N3O2S/c1-3-13-44(14-4-1)69(48-27-29-62-54(37-48)50-17-7-10-20-60(50)72-62)46-25-23-40-35-58-53(33-42(40)31-46)56-39-65-66(52-19-9-12-22-64(52)74-65)67-57-34-43-32-47(26-24-41(43)36-59(57)71(58)68(56)67)70(45-15-5-2-6-16-45)49-28-30-63-55(38-49)51-18-8-11-21-61(51)73-63/h1-39H
InChIKeyRKBQGOACNJOCSX-UHFFFAOYSA-N
MW962.15 g/mol
LogP20.25
Rot. Bonds6

About 17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine

17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine (PubChem CID 176726598) has the molecular formula C68H39N3O2S and a molecular weight of 962.15 g/mol. Its IUPAC name is 17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine.

Molecular Properties

Compound Name17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine
PubChem CID176726598
Molecular FormulaC68H39N3O2S
Molecular Weight962.15 g/mol
Exact Mass961.28
IUPAC Name17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine
SMILESc1ccc(N(c2ccc3cc4c(cc3c2)c2cc3sc5ccccc5c3c3c5cc6cc(N(c7ccccc7)c7ccc8oc9ccccc9c8c7)ccc6cc5n4c23)c2ccc3oc4ccccc4c3c2)cc1
InChIInChI=1S/C68H39N3O2S/c1-3-13-44(14-4-1)69(48-27-29-62-54(37-48)50-17-7-10-20-60(50)72-62)46-25-23-40-35-58-53(33-42(40)31-46)56-39-65-66(52-19-9-12-22-64(52)74-65)67-57-34-43-32-47(26-24-41(43)36-59(57)71(58)68(56)67)70(45-15-5-2-6-16-45)49-28-30-63-55(38-49)51-18-8-11-21-61(51)73-63/h1-39H
InChIKeyRKBQGOACNJOCSX-UHFFFAOYSA-N
XLogP20.25
TPSA37.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.15
LogP ≤ 520.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine with MolForge

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Related Compounds

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CID 146694397
N-naphtho[2,3-b][1]benzothiol-2-yl-N-phenyldibenzofuran-2-amine
CID 164799718
7-N-dibenzofuran-3-yl-2-N-dibenzothiophen-3-yl-2-N,7-N-diphenylnaphthalene-2,7-diamine
CID 166917120
N-dibenzothiophen-3-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779092
6-N,17-N-di(dibenzofuran-2-yl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166032207
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yldibenzofuran-2-amine
CID 170039344
3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 159064686
7-N-dibenzothiophen-1-yl-7-N-naphthalen-2-yl-2-N,2-N-diphenyldibenzofuran-2,7-diamine
CID 155172930
N-dibenzothiophen-3-yl-N-naphtho[2,1-b][1]benzothiol-3-yldibenzofuran-2-amine
CID 170040034
6-N,18-N-di(dibenzofuran-3-yl)-6-N,18-N-diphenyl-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-6,18-diamine
CID 149289463
14-dibenzofuran-2-yl-6-N,22-N-di(dibenzofuran-4-yl)-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine;6-N,6-N,22-N,22-N-tetrakis(4-tert-butylphenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
CID 158754876

Frequently Asked Questions

What is the IUPAC name of 17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine?
The IUPAC name of 17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine (CID 176726598) is 17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine.
What is the SMILES notation for 17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine?
The canonical SMILES for 17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine is c1ccc(N(c2ccc3cc4c(cc3c2)c2cc3sc5ccccc5c3c3c5cc6cc(N(c7ccccc7)c7ccc8oc9ccccc9c8c7)ccc6cc5n4c23)c2ccc3oc4ccccc4c3c2)cc1.
What is the InChIKey of 17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine?
The InChIKey is RKBQGOACNJOCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H39N3O2S/c1-3-13-44(14-4-1)69(48-27-29-62-54(37-48)50-17-7-10-20-60(50)72-62)46-25-23-40-35-58-53(33-42(40)31-46)56-39-65-66(52-19-9-12-22-64(52)74-65)67-57-34-43-32-47(26-24-41(43)36-59(57)71(58)68(56)67)70(45-15-5-2-6-16-45)49-28-30-63-55(38-49)51-18-8-11-21-61(51)73-63/h1-39H.
What are the key properties of 17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine?
17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine has a molecular weight of 962.15 g/mol, XLogP of 20.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine is sourced from PubChem (CID 176726598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).