15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene

C50H45N3 — CID 118203652

IUPAC15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene
SMILESC1=CCCC(n2c3c(c4c2c2ccccc2n4C2=CC=CCC2)CCc2c-3n(C3=CC(C4=CCCC=C4)=CC(c4ccccc4)C3)c3c2=CCCC=3)=C1
InChIInChI=1S/C50H45N3/c1-5-17-34(18-6-1)36-31-37(35-19-7-2-8-20-35)33-40(32-36)52-45-27-15-13-25-41(45)42-29-30-44-49-48(53(50(44)47(42)52)39-23-11-4-12-24-39)43-26-14-16-28-46(43)51(49)38-21-9-3-10-22-38/h1,3-7,9,11,14,16-21,23,25-28,31,33,36H,2,8,10,12-13,15,22,24,29-30,32H2
InChIKeyJCLXHGRWVFCVHY-UHFFFAOYSA-N
MW687.93 g/mol
LogP11.13
Rot. Bonds5

About 15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene

15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene (PubChem CID 118203652) has the molecular formula C50H45N3 and a molecular weight of 687.93 g/mol. Its IUPAC name is 15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene.

Molecular Properties

Compound Name15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene
PubChem CID118203652
Molecular FormulaC50H45N3
Molecular Weight687.93 g/mol
Exact Mass687.36
IUPAC Name15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene
SMILESC1=CCCC(n2c3c(c4c2c2ccccc2n4C2=CC=CCC2)CCc2c-3n(C3=CC(C4=CCCC=C4)=CC(c4ccccc4)C3)c3c2=CCCC=3)=C1
InChIInChI=1S/C50H45N3/c1-5-17-34(18-6-1)36-31-37(35-19-7-2-8-20-35)33-40(32-36)52-45-27-15-13-25-41(45)42-29-30-44-49-48(53(50(44)47(42)52)39-23-11-4-12-24-39)43-26-14-16-28-46(43)51(49)38-21-9-3-10-22-38/h1,3-7,9,11,14,16-21,23,25-28,31,33,36H,2,8,10,12-13,15,22,24,29-30,32H2
InChIKeyJCLXHGRWVFCVHY-UHFFFAOYSA-N
XLogP11.13
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.93
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene with MolForge

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Related Compounds

11-cyclohexa-1,3-dien-1-yl-12-phenylindolo[2,3-a]carbazole
CID 134390608
9-cyclohexa-1,3-dien-1-yl-1-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-1-yl]carbazole
CID 169037269
11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole
CID 155116861
12-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-phenylindolo[2,3-a]carbazole
CID 146390187
12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole
CID 170206804
3-[4-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 144573357
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
CID 145077522
6-[3-[3-(1-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,3-diazetidin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]-2,4-diphenyl-1,2-dihydropyridine
CID 167154608
9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole
CID 70940328
4-[9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)carbazol-4-yl]-9-(3,4,7,8-tetrahydronaphthalen-2-yl)carbazole
CID 169037361
1-cyclohexa-1,3-dien-1-yl-2-methylquinazolin-4-one
CID 53440912
5-cyclohexa-2,4-dien-1-yl-12-[6-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-2-pyridinyl]indolo[3,2-c]carbazole
CID 70912416

Frequently Asked Questions

What is the IUPAC name of 15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene?
The IUPAC name of 15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene (CID 118203652) is 15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene.
What is the SMILES notation for 15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene?
The canonical SMILES for 15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene is C1=CCCC(n2c3c(c4c2c2ccccc2n4C2=CC=CCC2)CCc2c-3n(C3=CC(C4=CCCC=C4)=CC(c4ccccc4)C3)c3c2=CCCC=3)=C1.
What is the InChIKey of 15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene?
The InChIKey is JCLXHGRWVFCVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45N3/c1-5-17-34(18-6-1)36-31-37(35-19-7-2-8-20-35)33-40(32-36)52-45-27-15-13-25-41(45)42-29-30-44-49-48(53(50(44)47(42)52)39-23-11-4-12-24-39)43-26-14-16-28-46(43)51(49)38-21-9-3-10-22-38/h1,3-7,9,11,14,16-21,23,25-28,31,33,36H,2,8,10,12-13,15,22,24,29-30,32H2.
What are the key properties of 15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene?
15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene has a molecular weight of 687.93 g/mol, XLogP of 11.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene is sourced from PubChem (CID 118203652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).