(Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol

C42H41N3O — CID 135616962

IUPAC(Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=CC(=c5c4ccc(-c4ccccc4)/c5=C/O)/C=c4\[nH]/c(c(C)c4CC)=C\C1=N2)C(CC)=C3C
InChIInChI=1S/C42H41N3O/c1-7-29-24(5)36-21-40-31(9-3)32(10-4)41(45-40)22-37-25(6)30(8-2)39(44-37)20-28-18-27(19-38(29)43-36)34-17-16-33(35(23-46)42(28)34)26-14-12-11-13-15-26/h11-23,44,46H,7-10H2,1-6H3/b35-23-,37-22-,38-19-,39-20-,40-21-
InChIKeyBCJHIVCCOQLOLZ-UXNYHSBJSA-N
MW603.81 g/mol
LogP7.19
Rot. Bonds5

About (Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol

(Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol (PubChem CID 135616962) has the molecular formula C42H41N3O and a molecular weight of 603.81 g/mol. Its IUPAC name is (Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol.

Molecular Properties

Compound Name(Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol
PubChem CID135616962
Molecular FormulaC42H41N3O
Molecular Weight603.81 g/mol
Exact Mass603.32
IUPAC Name(Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=CC(=c5c4ccc(-c4ccccc4)/c5=C/O)/C=c4\[nH]/c(c(C)c4CC)=C\C1=N2)C(CC)=C3C
InChIInChI=1S/C42H41N3O/c1-7-29-24(5)36-21-40-31(9-3)32(10-4)41(45-40)22-37-25(6)30(8-2)39(44-37)20-28-18-27(19-38(29)43-36)34-17-16-33(35(23-46)42(28)34)26-14-12-11-13-15-26/h11-23,44,46H,7-10H2,1-6H3/b35-23-,37-22-,38-19-,39-20-,40-21-
InChIKeyBCJHIVCCOQLOLZ-UXNYHSBJSA-N
XLogP7.19
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol with MolForge

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Related Compounds

(Z)-(3-phenyl-23H-porphyrin-2-ylidene)methanol
CID 162517547
25,26,27,28-Tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidenemethanol
CID 173339194
(Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol
CID 135665874
(E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol
CID 135813008
(Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol
CID 135846005

Frequently Asked Questions

What is the IUPAC name of (Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol?
The IUPAC name of (Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol (CID 135616962) is (Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol.
What is the SMILES notation for (Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol?
The canonical SMILES for (Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol is CCC1=C(CC)/C2=C/C3=N/C(=C\C4=CC(=c5c4ccc(-c4ccccc4)/c5=C/O)/C=c4\[nH]/c(c(C)c4CC)=C\C1=N2)C(CC)=C3C.
What is the InChIKey of (Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol?
The InChIKey is BCJHIVCCOQLOLZ-UXNYHSBJSA-N. The full InChI is InChI=1S/C42H41N3O/c1-7-29-24(5)36-21-40-31(9-3)32(10-4)41(45-40)22-37-25(6)30(8-2)39(44-37)20-28-18-27(19-38(29)43-36)34-17-16-33(35(23-46)42(28)34)26-14-12-11-13-15-26/h11-23,44,46H,7-10H2,1-6H3/b35-23-,37-22-,38-19-,39-20-,40-21-.
What are the key properties of (Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol?
(Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol has a molecular weight of 603.81 g/mol, XLogP of 7.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(4,9,10,15-tetraethyl-5,14-dimethyl-21-phenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16,18,21,23-tridecaen-20-ylidene)methanol is sourced from PubChem (CID 135616962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).