(2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene

C44H30N2O2 — CID 163197084

IUPAC(2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene
SMILESC1=C/C2=C(\c3ccccc3)c3ccc(o3)C(c3ccccc3)c3ccc(o3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C1=N2
InChIInChI=1S/C44H30N2O2/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,44-45H/b41-33-,42-35-,43-36-
InChIKeySMPCFVUMTLPIOB-DGKCVHLPSA-N
MW618.74 g/mol
LogP8.61
Rot. Bonds4

About (2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene

(2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene (PubChem CID 163197084) has the molecular formula C44H30N2O2 and a molecular weight of 618.74 g/mol. Its IUPAC name is (2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene.

Molecular Properties

Compound Name(2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene
PubChem CID163197084
Molecular FormulaC44H30N2O2
Molecular Weight618.74 g/mol
Exact Mass618.23
IUPAC Name(2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene
SMILESC1=C/C2=C(\c3ccccc3)c3ccc(o3)C(c3ccccc3)c3ccc(o3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C1=N2
InChIInChI=1S/C44H30N2O2/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,44-45H/b41-33-,42-35-,43-36-
InChIKeySMPCFVUMTLPIOB-DGKCVHLPSA-N
XLogP8.61
TPSA54.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene with MolForge

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Related Compounds

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4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
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(2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene
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3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
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(1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene
CID 102191314

Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene?
The IUPAC name of (2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene (CID 163197084) is (2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene.
What is the SMILES notation for (2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene?
The canonical SMILES for (2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene is C1=C/C2=C(\c3ccccc3)c3ccc(o3)C(c3ccccc3)c3ccc(o3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C1=N2.
What is the InChIKey of (2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene?
The InChIKey is SMPCFVUMTLPIOB-DGKCVHLPSA-N. The full InChI is InChI=1S/C44H30N2O2/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,44-45H/b41-33-,42-35-,43-36-.
What are the key properties of (2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene?
(2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene has a molecular weight of 618.74 g/mol, XLogP of 8.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene is sourced from PubChem (CID 163197084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).