10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene

C55H46N2O15 — CID 134853934

IUPAC10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene
SMILESCOc1c(OC)c2c3ncnc4c5c(OC)c(OC)c(OC)c6c7c(OC)c(OC)c(OC)c8c9c(OC)c(OC)c(OC)c%10c%11c(OC)c(OC)c(OC)c%12c(c1OC)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C55H46N2O15/c1-58-41-28-23-17-18-20-22-21-19(17)25-31(29(23)42(59-2)51(41)68-11)44(61-4)53(70-13)46(63-6)33(25)35-27(21)38(50(67-10)55(72-15)48(35)65-8)40-36(22)39(56-16-57-40)37-26(20)34(47(64-7)54(71-14)49(37)66-9)32-24(18)30(28)43(60-3)52(69-12)45(32)62-5/h16H,1-15H3
InChIKeyXOUXAKOZWOPQRC-UHFFFAOYSA-N
MW974.97 g/mol
LogP11.07
Rot. Bonds15

About 10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene

10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene (PubChem CID 134853934) has the molecular formula C55H46N2O15 and a molecular weight of 974.97 g/mol. Its IUPAC name is 10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene.

Molecular Properties

Compound Name10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene
PubChem CID134853934
Molecular FormulaC55H46N2O15
Molecular Weight974.97 g/mol
Exact Mass974.29
IUPAC Name10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene
SMILESCOc1c(OC)c2c3ncnc4c5c(OC)c(OC)c(OC)c6c7c(OC)c(OC)c(OC)c8c9c(OC)c(OC)c(OC)c%10c%11c(OC)c(OC)c(OC)c%12c(c1OC)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C55H46N2O15/c1-58-41-28-23-17-18-20-22-21-19(17)25-31(29(23)42(59-2)51(41)68-11)44(61-4)53(70-13)46(63-6)33(25)35-27(21)38(50(67-10)55(72-15)48(35)65-8)40-36(22)39(56-16-57-40)37-26(20)34(47(64-7)54(71-14)49(37)66-9)32-24(18)30(28)43(60-3)52(69-12)45(32)62-5/h16H,1-15H3
InChIKeyXOUXAKOZWOPQRC-UHFFFAOYSA-N
XLogP11.07
TPSA164.23 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.97
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene with MolForge

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Related Compounds

25,34-Ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
CID 139185399
10,11,12-Trimethoxyphenanthro[9,10-d]pyrimidine
CID 154717438
4-(3,4-Dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline
CID 25054401
6-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)quinazoline
CID 25054653
6-(3,4-Dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenyl]quinazoline
CID 66616288
6-(3,4-Dimethoxyphenyl)-4-[4-(3,4,5-trimethoxyphenyl)phenyl]quinazoline
CID 66616311
5,7,8-Trimethyl-6-[(3,4,5-trimethoxy-2,6-dimethylanilino)methyl]quinazoline-2,4-diamine
CID 90800414
[7-(Hydroxymethyl)-4-(3-methoxy-4-methylphenoxy)quinazolin-6-yl]methanol;[7-(hydroxymethyl)-4-(naphthalen-1-ylmethyl)quinazolin-6-yl]methanol;[7-(hydroxymethyl)-4-naphthalen-1-yloxyquinazolin-6-yl]methanol
CID 162099632
6,7,8,10,11-Pentamethoxyphenanthro[9,10-d]pyrimidine
CID 10959859
6,7,10,11-Tetramethoxyphenanthro[9,10-d]pyrimidine
CID 15852702
6,7,10,11,12-Pentamethoxyphenanthro[9,10-d]pyrimidine
CID 15852704
11,22-Ditert-butyl-16,17-bis(4-tert-butylphenyl)-26,27,28-trimethoxy-5,7-diazaoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-1(18),2(15),3(8),4,6,9(14),10,12,16,19(24),20,22,25(30),26,28-pentadecaene
CID 101882300

Frequently Asked Questions

What is the IUPAC name of 10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene?
The IUPAC name of 10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene (CID 134853934) is 10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene.
What is the SMILES notation for 10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene?
The canonical SMILES for 10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene is COc1c(OC)c2c3ncnc4c5c(OC)c(OC)c(OC)c6c7c(OC)c(OC)c(OC)c8c9c(OC)c(OC)c(OC)c%10c%11c(OC)c(OC)c(OC)c%12c(c1OC)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11.
What is the InChIKey of 10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene?
The InChIKey is XOUXAKOZWOPQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N2O15/c1-58-41-28-23-17-18-20-22-21-19(17)25-31(29(23)42(59-2)51(41)68-11)44(61-4)53(70-13)46(63-6)33(25)35-27(21)38(50(67-10)55(72-15)48(35)65-8)40-36(22)39(56-16-57-40)37-26(20)34(47(64-7)54(71-14)49(37)66-9)32-24(18)30(28)43(60-3)52(69-12)45(32)62-5/h16H,1-15H3.
What are the key properties of 10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene?
10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene has a molecular weight of 974.97 g/mol, XLogP of 11.07, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,12,19,20,21,24,25,26,33,34,35,38,39,40-pentadecamethoxy-5,7-diazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene is sourced from PubChem (CID 134853934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).