7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine

C54H46N2S2 — CID 153303351

IUPAC7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
SMILESCc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc3c(c2)sc2cc4cc5sc6cc(N(c7cc(C)cc(C)c7)c7cc(C)cc(C)c7)ccc6c5cc4cc23)c1
InChIInChI=1S/C54H46N2S2/c1-31-13-32(2)18-43(17-31)55(44-19-33(3)14-34(4)20-44)41-9-11-47-49-25-39-26-50-48-12-10-42(30-54(48)58-52(50)28-40(39)27-51(49)57-53(47)29-41)56(45-21-35(5)15-36(6)22-45)46-23-37(7)16-38(8)24-46/h9-30H,1-8H3
InChIKeyWEEHTXMUVVPVRP-UHFFFAOYSA-N
MW787.11 g/mol
LogP16.98
Rot. Bonds6

About 7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine

7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine (PubChem CID 153303351) has the molecular formula C54H46N2S2 and a molecular weight of 787.11 g/mol. Its IUPAC name is 7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine.

Molecular Properties

Compound Name7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
PubChem CID153303351
Molecular FormulaC54H46N2S2
Molecular Weight787.11 g/mol
Exact Mass786.31
IUPAC Name7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
SMILESCc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc3c(c2)sc2cc4cc5sc6cc(N(c7cc(C)cc(C)c7)c7cc(C)cc(C)c7)ccc6c5cc4cc23)c1
InChIInChI=1S/C54H46N2S2/c1-31-13-32(2)18-43(17-31)55(44-19-33(3)14-34(4)20-44)41-9-11-47-49-25-39-26-50-48-12-10-42(30-54(48)58-52(50)28-40(39)27-51(49)57-53(47)29-41)56(45-21-35(5)15-36(6)22-45)46-23-37(7)16-38(8)24-46/h9-30H,1-8H3
InChIKeyWEEHTXMUVVPVRP-UHFFFAOYSA-N
XLogP16.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.11
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine with MolForge

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Related Compounds

N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine
CID 159596394
7-N,7-N,19-N,19-N-tetranaphthalen-2-yl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 153303342
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
7,19-dimethyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 156529970
9-N,23-N-bis(4-methylphenyl)-9-N,23-N-diphenyl-14,18-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155360437
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 139422457
7-N,19-N-bis(2,6-dimethylphenyl)-7-N,19-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-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-7,19-diamine;7-N,19-N-bis(3-methylphenyl)-7-N,19-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-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-7,19-diamine;7-N,19-N-diphenyl-7-N,19-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-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-7,19-diamine
CID 162086715
4-N,4-N,17-N,17-N-tetrakis(4-methylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14(19),15,17,20,22,24,26,28(36),29,31,33-octadecaene-4,17-diamine
CID 130465409
18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
CID 159004430
3-N,3-N-di(dibenzothiophen-2-yl)-1-N,5-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605072
1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605031
3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
CID 121327972

Frequently Asked Questions

What is the IUPAC name of 7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine?
The IUPAC name of 7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine (CID 153303351) is 7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine.
What is the SMILES notation for 7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine?
The canonical SMILES for 7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine is Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc3c(c2)sc2cc4cc5sc6cc(N(c7cc(C)cc(C)c7)c7cc(C)cc(C)c7)ccc6c5cc4cc23)c1.
What is the InChIKey of 7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine?
The InChIKey is WEEHTXMUVVPVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N2S2/c1-31-13-32(2)18-43(17-31)55(44-19-33(3)14-34(4)20-44)41-9-11-47-49-25-39-26-50-48-12-10-42(30-54(48)58-52(50)28-40(39)27-51(49)57-53(47)29-41)56(45-21-35(5)15-36(6)22-45)46-23-37(7)16-38(8)24-46/h9-30H,1-8H3.
What are the key properties of 7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine?
7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine has a molecular weight of 787.11 g/mol, XLogP of 16.98, 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,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine is sourced from PubChem (CID 153303351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).