2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene

C48H34N4 — CID 126570862

IUPAC2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
SMILESC1=C(c2ccccc2)CCC(n2c3ccccc3c3c4c(ccc32)N(c2ccccc2)c2c(ccc3[nH]c5ccccc5c23)N4c2ccccc2)=C1
InChIInChI=1S/C48H34N4/c1-4-14-32(15-5-1)33-24-26-36(27-25-33)50-41-23-13-11-21-38(41)46-42(50)30-31-44-48(46)52(35-18-8-3-9-19-35)43-29-28-40-45(37-20-10-12-22-39(37)49-40)47(43)51(44)34-16-6-2-7-17-34/h1-24,26,28-31,49H,25,27H2
InChIKeyJDYJDPZSVHOBRN-UHFFFAOYSA-N
MW666.83 g/mol
LogP13.40
Rot. Bonds4

About 2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene

2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene (PubChem CID 126570862) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene.

Molecular Properties

Compound Name2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
PubChem CID126570862
Molecular FormulaC48H34N4
Molecular Weight666.83 g/mol
Exact Mass666.28
IUPAC Name2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
SMILESC1=C(c2ccccc2)CCC(n2c3ccccc3c3c4c(ccc32)N(c2ccccc2)c2c(ccc3[nH]c5ccccc5c23)N4c2ccccc2)=C1
InChIInChI=1S/C48H34N4/c1-4-14-32(15-5-1)33-24-26-36(27-25-33)50-41-23-13-11-21-38(41)46-42(50)30-31-44-48(46)52(35-18-8-3-9-19-35)43-29-28-40-45(37-20-10-12-22-39(37)49-40)47(43)51(44)34-16-6-2-7-17-34/h1-24,26,28-31,49H,25,27H2
InChIKeyJDYJDPZSVHOBRN-UHFFFAOYSA-N
XLogP13.40
TPSA27.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 513.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene with MolForge

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Related Compounds

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9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
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9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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
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CID 170394033

Frequently Asked Questions

What is the IUPAC name of 2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?
The IUPAC name of 2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene (CID 126570862) is 2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene.
What is the SMILES notation for 2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?
The canonical SMILES for 2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene is C1=C(c2ccccc2)CCC(n2c3ccccc3c3c4c(ccc32)N(c2ccccc2)c2c(ccc3[nH]c5ccccc5c23)N4c2ccccc2)=C1.
What is the InChIKey of 2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?
The InChIKey is JDYJDPZSVHOBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4/c1-4-14-32(15-5-1)33-24-26-36(27-25-33)50-41-23-13-11-21-38(41)46-42(50)30-31-44-48(46)52(35-18-8-3-9-19-35)43-29-28-40-45(37-20-10-12-22-39(37)49-40)47(43)51(44)34-16-6-2-7-17-34/h1-24,26,28-31,49H,25,27H2.
What are the key properties of 2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?
2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene has a molecular weight of 666.83 g/mol, XLogP of 13.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene is sourced from PubChem (CID 126570862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).