N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine

C40H27N5O — CID 134462173

IUPACN-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine
SMILESC=N/C(=C\C=C/C)c1cccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ncccc5n6-c5ccccc5)c4ccc32)n1
InChIInChI=1S/C40H27N5O/c1-3-4-15-29(41-2)30-16-10-19-35(43-30)45-31-17-9-8-14-28(31)36-32(45)22-20-26-27-21-23-33-37(40(27)46-39(26)36)38-34(18-11-24-42-38)44(33)25-12-6-5-7-13-25/h3-24H,2H2,1H3/b4-3-,29-15-
InChIKeyGJWMRSPOERWNDK-FIZKNXEKSA-N
MW593.69 g/mol
LogP10.19
Rot. Bonds5

About N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine

N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine (PubChem CID 134462173) has the molecular formula C40H27N5O and a molecular weight of 593.69 g/mol. Its IUPAC name is N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine
PubChem CID134462173
Molecular FormulaC40H27N5O
Molecular Weight593.69 g/mol
Exact Mass593.22
IUPAC NameN-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine
SMILESC=N/C(=C\C=C/C)c1cccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ncccc5n6-c5ccccc5)c4ccc32)n1
InChIInChI=1S/C40H27N5O/c1-3-4-15-29(41-2)30-16-10-19-35(43-30)45-31-17-9-8-14-28(31)36-32(45)22-20-26-27-21-23-33-37(40(27)46-39(26)36)38-34(18-11-24-42-38)44(33)25-12-6-5-7-13-25/h3-24H,2H2,1H3/b4-3-,29-15-
InChIKeyGJWMRSPOERWNDK-FIZKNXEKSA-N
XLogP10.19
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine with MolForge

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Related Compounds

N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine
CID 166719024
N-[(1Z,3Z)-1-[4-[3-[3-(5-phenylpyrido[3,2-b]indol-8-yl)carbazol-9-yl]phenyl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine
CID 154932512
18-phenyl-19-[(Z)-prop-1-enyl]-9-pyridin-2-yl-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine
CID 144604400
6-phenyl-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736677
9-[3-(3-carbazol-9-ylphenyl)phenyl]-14-phenyl-4,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 146973645
20-[3-(3-carbazol-9-ylphenyl)phenyl]-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 139574904
9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 58038408
N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide
CID 142322277
5-phenyl-9-(9-phenylcarbazol-2-yl)pyrido[3,2-b]indole
CID 118587992
9-(9-naphthalen-2-ylcarbazol-4-yl)-5-phenylpyrido[3,2-b]indole;5-phenyl-9-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indole
CID 158495534
buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 144670218
5-[3-[(2E,4Z)-hexa-2,4-dien-2-yl]-5-phenylphenyl]-[1]benzofuro[3,2-c]carbazole
CID 130453288

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine (CID 134462173) is N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine is C=N/C(=C\C=C/C)c1cccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ncccc5n6-c5ccccc5)c4ccc32)n1.
What is the InChIKey of N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine?
The InChIKey is GJWMRSPOERWNDK-FIZKNXEKSA-N. The full InChI is InChI=1S/C40H27N5O/c1-3-4-15-29(41-2)30-16-10-19-35(43-30)45-31-17-9-8-14-28(31)36-32(45)22-20-26-27-21-23-33-37(40(27)46-39(26)36)38-34(18-11-24-42-38)44(33)25-12-6-5-7-13-25/h3-24H,2H2,1H3/b4-3-,29-15-.
What are the key properties of N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine?
N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine has a molecular weight of 593.69 g/mol, XLogP of 10.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3Z)-1-[6-(6-phenyl-15-oxa-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaen-24-yl)-2-pyridinyl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 134462173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).