22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene

C66H38N4O2 — CID 134410558

IUPAC22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene
SMILESc1ccc(-c2ccccc2-c2nc3oc4ccccc4c3nc2-n2c3ccccc3c3c4ccccc4c4c(oc5ccc6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc6c54)c32)cc1
InChIInChI=1S/C66H38N4O2/c1-3-17-39(18-4-1)44-21-7-10-25-49(44)61-65(67-62-51-27-13-16-30-56(51)72-66(62)68-61)70-54-29-15-12-26-50(54)58-47-23-8-9-24-48(47)60-59-45-34-31-40(37-42(45)33-36-57(59)71-64(60)63(58)70)41-32-35-55-52(38-41)46-22-11-14-28-53(46)69(55)43-19-5-2-6-20-43/h1-38H
InChIKeyKBELIQBHFJTINO-UHFFFAOYSA-N
MW919.06 g/mol
LogP17.78
Rot. Bonds5

About 22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene

22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene (PubChem CID 134410558) has the molecular formula C66H38N4O2 and a molecular weight of 919.06 g/mol. Its IUPAC name is 22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene.

Molecular Properties

Compound Name22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene
PubChem CID134410558
Molecular FormulaC66H38N4O2
Molecular Weight919.06 g/mol
Exact Mass918.30
IUPAC Name22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene
SMILESc1ccc(-c2ccccc2-c2nc3oc4ccccc4c3nc2-n2c3ccccc3c3c4ccccc4c4c(oc5ccc6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc6c54)c32)cc1
InChIInChI=1S/C66H38N4O2/c1-3-17-39(18-4-1)44-21-7-10-25-49(44)61-65(67-62-51-27-13-16-30-56(51)72-66(62)68-61)70-54-29-15-12-26-50(54)58-47-23-8-9-24-48(47)60-59-45-34-31-40(37-42(45)33-36-57(59)71-64(60)63(58)70)41-32-35-55-52(38-41)46-22-11-14-28-53(46)69(55)43-19-5-2-6-20-43/h1-38H
InChIKeyKBELIQBHFJTINO-UHFFFAOYSA-N
XLogP17.78
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.06
LogP ≤ 517.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene?
The IUPAC name of 22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene (CID 134410558) is 22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene.
What is the SMILES notation for 22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene?
The canonical SMILES for 22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene is c1ccc(-c2ccccc2-c2nc3oc4ccccc4c3nc2-n2c3ccccc3c3c4ccccc4c4c(oc5ccc6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc6c54)c32)cc1.
What is the InChIKey of 22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene?
The InChIKey is KBELIQBHFJTINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N4O2/c1-3-17-39(18-4-1)44-21-7-10-25-49(44)61-65(67-62-51-27-13-16-30-56(51)72-66(62)68-61)70-54-29-15-12-26-50(54)58-47-23-8-9-24-48(47)60-59-45-34-31-40(37-42(45)33-36-57(59)71-64(60)63(58)70)41-32-35-55-52(38-41)46-22-11-14-28-53(46)69(55)43-19-5-2-6-20-43/h1-38H.
What are the key properties of 22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene?
22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene has a molecular weight of 919.06 g/mol, XLogP of 17.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(9-phenylcarbazol-3-yl)-3-[3-(2-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-2-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19(24),20,22,25-tridecaene is sourced from PubChem (CID 134410558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).