8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine

C40H34N4S2 — CID 58339931

IUPAC8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine
SMILESCc1ccc(-n2c3cc4c5sc6cc(N(C)C)ccc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(N(C)C)ccc4c32)cc1
InChIInChI=1S/C40H34N4S2/c1-23-7-11-25(12-8-23)43-33-21-32-34(22-31(33)39-37(43)29-17-15-27(41(3)4)19-35(29)45-39)44(26-13-9-24(2)10-14-26)38-30-18-16-28(42(5)6)20-36(30)46-40(32)38/h7-22H,1-6H3
InChIKeyXCAXGAJPIYUQOK-UHFFFAOYSA-N
MW634.87 g/mol
LogP11.06
Rot. Bonds4

About 8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine

8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine (PubChem CID 58339931) has the molecular formula C40H34N4S2 and a molecular weight of 634.87 g/mol. Its IUPAC name is 8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine.

Molecular Properties

Compound Name8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine
PubChem CID58339931
Molecular FormulaC40H34N4S2
Molecular Weight634.87 g/mol
Exact Mass634.22
IUPAC Name8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine
SMILESCc1ccc(-n2c3cc4c5sc6cc(N(C)C)ccc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(N(C)C)ccc4c32)cc1
InChIInChI=1S/C40H34N4S2/c1-23-7-11-25(12-8-23)43-33-21-32-34(22-31(33)39-37(43)29-17-15-27(41(3)4)19-35(29)45-39)44(26-13-9-24(2)10-14-26)38-30-18-16-28(42(5)6)20-36(30)46-40(32)38/h7-22H,1-6H3
InChIKeyXCAXGAJPIYUQOK-UHFFFAOYSA-N
XLogP11.06
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11,17-Didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene
CID 134962763
9,18-Dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 71528054
10,26-Difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
CID 58339838
10,26-Difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
CID 58339983
10,26-Difluoro-5,21-bis(4-methylphenyl)-13,16,29,32-tetrathia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
CID 58340096
4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline
CID 66585231
3-Dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole
CID 71004821
3-Dibenzothiophen-4-yl-9-[3-[5-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]-4-fluorophenyl]carbazole
CID 71004833
3-Dibenzothiophen-4-yl-9-[3-[5-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]phenyl]carbazole
CID 71004837
3-Dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole
CID 71004845
3-Dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole
CID 89182348
N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine
CID 90194053

Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine?
The IUPAC name of 8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine (CID 58339931) is 8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine.
What is the SMILES notation for 8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine?
The canonical SMILES for 8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine is Cc1ccc(-n2c3cc4c5sc6cc(N(C)C)ccc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(N(C)C)ccc4c32)cc1.
What is the InChIKey of 8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine?
The InChIKey is XCAXGAJPIYUQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4S2/c1-23-7-11-25(12-8-23)43-33-21-32-34(22-31(33)39-37(43)29-17-15-27(41(3)4)19-35(29)45-39)44(26-13-9-24(2)10-14-26)38-30-18-16-28(42(5)6)20-36(30)46-40(32)38/h7-22H,1-6H3.
What are the key properties of 8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine?
8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine has a molecular weight of 634.87 g/mol, XLogP of 11.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,8-N,21-N,21-N-tetramethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene-8,21-diamine is sourced from PubChem (CID 58339931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).