7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene

C74H65N5O4 — CID 136777084

IUPAC7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene
SMILESCOc1ccc2c3ccc(OC)cc3c3cc4c5[nH]c(c(-c6ccc(C(C)C)cc6)c6nc(c(-c7ccc(C(C)C)cc7)c7cc([N+](=O)[O-])c([nH]7)c(-c7ccc(C(C)C)cc7)c7nc(c5-c5ccc(C(C)C)cc5)C=C7)C=C6)c4cc3c2c1
InChIInChI=1S/C74H65N5O4/c1-40(2)44-11-19-48(20-12-44)68-62-31-32-63(75-62)69(49-21-13-45(14-22-49)41(3)4)72-60-37-58-56-35-52(82-9)27-29-54(56)55-30-28-53(83-10)36-57(55)59(58)38-61(60)73(78-72)70(50-23-15-46(16-24-50)42(5)6)64-33-34-65(76-64)71(51-25-17-47(18-26-51)43(7)8)74-67(79(80)81)39-66(68)77-74/h11-43,77-78H,1-10H3/b68-62-,68-66-,69-63-,70-64-,71-65-,72-69-,73-70-,74-71-
InChIKeyLHTHMMZPPYNIOA-MRLRVZNQSA-N
MW1088.36 g/mol
LogP20.36
Rot. Bonds11

About 7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene

7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene (PubChem CID 136777084) has the molecular formula C74H65N5O4 and a molecular weight of 1088.36 g/mol. Its IUPAC name is 7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene.

Molecular Properties

Compound Name7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene
PubChem CID136777084
Molecular FormulaC74H65N5O4
Molecular Weight1088.36 g/mol
Exact Mass1087.50
IUPAC Name7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene
SMILESCOc1ccc2c3ccc(OC)cc3c3cc4c5[nH]c(c(-c6ccc(C(C)C)cc6)c6nc(c(-c7ccc(C(C)C)cc7)c7cc([N+](=O)[O-])c([nH]7)c(-c7ccc(C(C)C)cc7)c7nc(c5-c5ccc(C(C)C)cc5)C=C7)C=C6)c4cc3c2c1
InChIInChI=1S/C74H65N5O4/c1-40(2)44-11-19-48(20-12-44)68-62-31-32-63(75-62)69(49-21-13-45(14-22-49)41(3)4)72-60-37-58-56-35-52(82-9)27-29-54(56)55-30-28-53(83-10)36-57(55)59(58)38-61(60)73(78-72)70(50-23-15-46(16-24-50)42(5)6)64-33-34-65(76-64)71(51-25-17-47(18-26-51)43(7)8)74-67(79(80)81)39-66(68)77-74/h11-43,77-78H,1-10H3/b68-62-,68-66-,69-63-,70-64-,71-65-,72-69-,73-70-,74-71-
InChIKeyLHTHMMZPPYNIOA-MRLRVZNQSA-N
XLogP20.36
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.36
LogP ≤ 520.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene 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

9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
CID 136722397
2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene
CID 102435837
5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin
CID 136862430
5,15,20-tris(3,5-ditert-butylphenyl)-10-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin
CID 10653893
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin
CID 10796376
5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
CID 135496782
[22-(hydroxymethyl)-2,7,12,17-tetrakis(4-propan-2-ylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11,13(26),14,16,18,20,22-tridecaen-21-yl]methanol
CID 136910851
12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin
CID 136710959
5,10,15,20-tetrakis(4-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin
CID 135524200
5,10,15,20-tetrakis[4-[bis[4-[10,15,20-tris(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]phenyl]-21,23-dihydroporphyrin
CID 169321841
5-methoxy-2-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 136703562
methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135536094

Frequently Asked Questions

What is the IUPAC name of 7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene?
The IUPAC name of 7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene (CID 136777084) is 7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene.
What is the SMILES notation for 7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene?
The canonical SMILES for 7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene is COc1ccc2c3ccc(OC)cc3c3cc4c5[nH]c(c(-c6ccc(C(C)C)cc6)c6nc(c(-c7ccc(C(C)C)cc7)c7cc([N+](=O)[O-])c([nH]7)c(-c7ccc(C(C)C)cc7)c7nc(c5-c5ccc(C(C)C)cc5)C=C7)C=C6)c4cc3c2c1.
What is the InChIKey of 7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene?
The InChIKey is LHTHMMZPPYNIOA-MRLRVZNQSA-N. The full InChI is InChI=1S/C74H65N5O4/c1-40(2)44-11-19-48(20-12-44)68-62-31-32-63(75-62)69(49-21-13-45(14-22-49)41(3)4)72-60-37-58-56-35-52(82-9)27-29-54(56)55-30-28-53(83-10)36-57(55)59(58)38-61(60)73(78-72)70(50-23-15-46(16-24-50)42(5)6)64-33-34-65(76-64)71(51-25-17-47(18-26-51)43(7)8)74-67(79(80)81)39-66(68)77-74/h11-43,77-78H,1-10H3/b68-62-,68-66-,69-63-,70-64-,71-65-,72-69-,73-70-,74-71-.
What are the key properties of 7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene?
7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene has a molecular weight of 1088.36 g/mol, XLogP of 20.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene is sourced from PubChem (CID 136777084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).