7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene

C42H24Br2N2 — CID 87414675

IUPAC7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene
SMILESBrc1ccc2c(c1)c1c3ccccc3c3c(c4ccccc4c4c5cc(Br)ccc5n(-c5ccccc5)c43)c1n2-c1ccccc1
InChIInChI=1S/C42H24Br2N2/c43-25-19-21-35-33(23-25)37-29-15-7-10-18-32(29)40-39(41(37)45(35)27-11-3-1-4-12-27)31-17-9-8-16-30(31)38-34-24-26(44)20-22-36(34)46(42(38)40)28-13-5-2-6-14-28/h1-24H
InChIKeyIPSCQFDUTMQBPF-UHFFFAOYSA-N
MW716.48 g/mol
LogP12.87
Rot. Bonds2

About 7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene

7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene (PubChem CID 87414675) has the molecular formula C42H24Br2N2 and a molecular weight of 716.48 g/mol. Its IUPAC name is 7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene.

Molecular Properties

Compound Name7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene
PubChem CID87414675
Molecular FormulaC42H24Br2N2
Molecular Weight716.48 g/mol
Exact Mass714.03
IUPAC Name7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene
SMILESBrc1ccc2c(c1)c1c3ccccc3c3c(c4ccccc4c4c5cc(Br)ccc5n(-c5ccccc5)c43)c1n2-c1ccccc1
InChIInChI=1S/C42H24Br2N2/c43-25-19-21-35-33(23-25)37-29-15-7-10-18-32(29)40-39(41(37)45(35)27-11-3-1-4-12-27)31-17-9-8-16-30(31)38-34-24-26(44)20-22-36(34)46(42(38)40)28-13-5-2-6-14-28/h1-24H
InChIKeyIPSCQFDUTMQBPF-UHFFFAOYSA-N
XLogP12.87
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.48
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene?
The IUPAC name of 7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene (CID 87414675) is 7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene.
What is the SMILES notation for 7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene?
The canonical SMILES for 7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene is Brc1ccc2c(c1)c1c3ccccc3c3c(c4ccccc4c4c5cc(Br)ccc5n(-c5ccccc5)c43)c1n2-c1ccccc1.
What is the InChIKey of 7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene?
The InChIKey is IPSCQFDUTMQBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24Br2N2/c43-25-19-21-35-33(23-25)37-29-15-7-10-18-32(29)40-39(41(37)45(35)27-11-3-1-4-12-27)31-17-9-8-16-30(31)38-34-24-26(44)20-22-36(34)46(42(38)40)28-13-5-2-6-14-28/h1-24H.
What are the key properties of 7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene?
7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene has a molecular weight of 716.48 g/mol, XLogP of 12.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,23-dibromo-3,19-diphenyl-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaene is sourced from PubChem (CID 87414675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).