1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine

C27H15N5S — CID 139267529

IUPAC1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine
SMILESC(=N/c1cccc2c3ccccc3c3c(nnc4sc5cncnc5c43)c12)\c1ccccc1
InChIInChI=1S/C27H15N5S/c1-2-7-16(8-3-1)13-29-20-12-6-11-18-17-9-4-5-10-19(17)23-24-25-21(14-28-15-30-25)33-27(24)32-31-26(23)22(18)20/h1-15H/b29-13+
InChIKeyFUMXMMVFKBDQEZ-VFLNYLIXSA-N
MW441.52 g/mol
LogP6.84
Rot. Bonds2

About 1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine

1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine (PubChem CID 139267529) has the molecular formula C27H15N5S and a molecular weight of 441.52 g/mol. Its IUPAC name is 1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine.

Molecular Properties

Compound Name1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine
PubChem CID139267529
Molecular FormulaC27H15N5S
Molecular Weight441.52 g/mol
Exact Mass441.10
IUPAC Name1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine
SMILESC(=N/c1cccc2c3ccccc3c3c(nnc4sc5cncnc5c43)c12)\c1ccccc1
InChIInChI=1S/C27H15N5S/c1-2-7-16(8-3-1)13-29-20-12-6-11-18-17-9-4-5-10-19(17)23-24-25-21(14-28-15-30-25)33-27(24)32-31-26(23)22(18)20/h1-15H/b29-13+
InChIKeyFUMXMMVFKBDQEZ-VFLNYLIXSA-N
XLogP6.84
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine with MolForge

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Related Compounds

6-(1-methyl-1H-indazol-6-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968208
6-(2-methylindazol-6-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968209
N-methyl-6-(1-methylindazol-6-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968187
N-methyl-6-(2-methylindazol-6-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968188
3-Fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 154717442
5-Fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 154717443
6-[3-(4-Fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline
CID 22032477
6-[1-[Cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline
CID 68813334
4-[4-(3-Fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine
CID 142336216
4-(1-Benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline
CID 155456289
3,4-Diphenylpyrimido[4',5':4,5]thieno[2,3-c]pyridazine
CID 129707114
13-Phenyldibenzo[f,h]pyrimido[1',2':1,5]pyrazolo[3,4-c]cinnoline
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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine?
The IUPAC name of 1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine (CID 139267529) is 1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine.
What is the SMILES notation for 1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine?
The canonical SMILES for 1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine is C(=N/c1cccc2c3ccccc3c3c(nnc4sc5cncnc5c43)c12)\c1ccccc1.
What is the InChIKey of 1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine?
The InChIKey is FUMXMMVFKBDQEZ-VFLNYLIXSA-N. The full InChI is InChI=1S/C27H15N5S/c1-2-7-16(8-3-1)13-29-20-12-6-11-18-17-9-4-5-10-19(17)23-24-25-21(14-28-15-30-25)33-27(24)32-31-26(23)22(18)20/h1-15H/b29-13+.
What are the key properties of 1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine?
1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine has a molecular weight of 441.52 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)methanimine is sourced from PubChem (CID 139267529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).