10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene

C55H36N4O — CID 134428221

IUPAC10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene
SMILESc1ccc(N2CCOc3cc4c(cc32)-c2cc(-n3c5ccccc5c5ccccc53)ccc2-c2ccc(-n3c5ccccc5c5ccccc53)cc2-c2cccnc2-4)cc1
InChIInChI=1S/C55H36N4O/c1-2-13-35(14-3-1)57-29-30-60-54-34-48-47(33-53(54)57)46-32-37(59-51-22-10-6-17-42(51)43-18-7-11-23-52(43)59)25-27-39(46)38-26-24-36(31-45(38)44-19-12-28-56-55(44)48)58-49-20-8-4-15-40(49)41-16-5-9-21-50(41)58/h1-28,31-34H,29-30H2/b39-38-,45-44-,47-46-,55-48+
InChIKeyQGPDUEZYXVCUOJ-DOKUQAEISA-N
MW768.92 g/mol
LogP13.79
Rot. Bonds3

About 10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene

10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene (PubChem CID 134428221) has the molecular formula C55H36N4O and a molecular weight of 768.92 g/mol. Its IUPAC name is 10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene.

Molecular Properties

Compound Name10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene
PubChem CID134428221
Molecular FormulaC55H36N4O
Molecular Weight768.92 g/mol
Exact Mass768.29
IUPAC Name10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene
SMILESc1ccc(N2CCOc3cc4c(cc32)-c2cc(-n3c5ccccc5c5ccccc53)ccc2-c2ccc(-n3c5ccccc5c5ccccc53)cc2-c2cccnc2-4)cc1
InChIInChI=1S/C55H36N4O/c1-2-13-35(14-3-1)57-29-30-60-54-34-48-47(33-53(54)57)46-32-37(59-51-22-10-6-17-42(51)43-18-7-11-23-52(43)59)25-27-39(46)38-26-24-36(31-45(38)44-19-12-28-56-55(44)48)58-49-20-8-4-15-40(49)41-16-5-9-21-50(41)58/h1-28,31-34H,29-30H2/b39-38-,45-44-,47-46-,55-48+
InChIKeyQGPDUEZYXVCUOJ-DOKUQAEISA-N
XLogP13.79
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.92
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene?
The IUPAC name of 10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene (CID 134428221) is 10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene.
What is the SMILES notation for 10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene?
The canonical SMILES for 10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene is c1ccc(N2CCOc3cc4c(cc32)-c2cc(-n3c5ccccc5c5ccccc53)ccc2-c2ccc(-n3c5ccccc5c5ccccc53)cc2-c2cccnc2-4)cc1.
What is the InChIKey of 10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene?
The InChIKey is QGPDUEZYXVCUOJ-DOKUQAEISA-N. The full InChI is InChI=1S/C55H36N4O/c1-2-13-35(14-3-1)57-29-30-60-54-34-48-47(33-53(54)57)46-32-37(59-51-22-10-6-17-42(51)43-18-7-11-23-52(43)59)25-27-39(46)38-26-24-36(31-45(38)44-19-12-28-56-55(44)48)58-49-20-8-4-15-40(49)41-16-5-9-21-50(41)58/h1-28,31-34H,29-30H2/b39-38-,45-44-,47-46-,55-48+.
What are the key properties of 10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene?
10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene has a molecular weight of 768.92 g/mol, XLogP of 13.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,17-di(carbazol-9-yl)-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene is sourced from PubChem (CID 134428221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).