5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C66H40N4O2S — CID 155467227

IUPAC5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESc1ccc(Oc2ccc3c(c2)c2cc(Oc4ccccc4)ccc2c2nc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)sc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4nc32)cc1
InChIInChI=1S/C66H40N4O2S/c1-5-17-43(18-6-1)69-57-27-15-13-25-49(57)51-33-29-41(37-59(51)69)65-63-64(66(73-65)42-30-34-52-50-26-14-16-28-58(50)70(60(52)38-42)44-19-7-2-8-20-44)68-62-54-36-32-48(72-46-23-11-4-12-24-46)40-56(54)55-39-47(31-35-53(55)61(62)67-63)71-45-21-9-3-10-22-45/h1-40H
InChIKeyVQIHXCYTBRRFJQ-UHFFFAOYSA-N
MW953.14 g/mol
LogP18.26
Rot. Bonds8

About 5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 155467227) has the molecular formula C66H40N4O2S and a molecular weight of 953.14 g/mol. Its IUPAC name is 5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

Compound Name5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
PubChem CID155467227
Molecular FormulaC66H40N4O2S
Molecular Weight953.14 g/mol
Exact Mass952.29
IUPAC Name5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESc1ccc(Oc2ccc3c(c2)c2cc(Oc4ccccc4)ccc2c2nc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)sc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4nc32)cc1
InChIInChI=1S/C66H40N4O2S/c1-5-17-43(18-6-1)69-57-27-15-13-25-49(57)51-33-29-41(37-59(51)69)65-63-64(66(73-65)42-30-34-52-50-26-14-16-28-58(50)70(60(52)38-42)44-19-7-2-8-20-44)68-62-54-36-32-48(72-46-23-11-4-12-24-46)40-56(54)55-39-47(31-35-53(55)61(62)67-63)71-45-21-9-3-10-22-45/h1-40H
InChIKeyVQIHXCYTBRRFJQ-UHFFFAOYSA-N
XLogP18.26
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.14
LogP ≤ 518.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The IUPAC name of 5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 155467227) is 5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.
What is the SMILES notation for 5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The canonical SMILES for 5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is c1ccc(Oc2ccc3c(c2)c2cc(Oc4ccccc4)ccc2c2nc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)sc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4nc32)cc1.
What is the InChIKey of 5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The InChIKey is VQIHXCYTBRRFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N4O2S/c1-5-17-43(18-6-1)69-57-27-15-13-25-49(57)51-33-29-41(37-59(51)69)65-63-64(66(73-65)42-30-34-52-50-26-14-16-28-58(50)70(60(52)38-42)44-19-7-2-8-20-44)68-62-54-36-32-48(72-46-23-11-4-12-24-46)40-56(54)55-39-47(31-35-53(55)61(62)67-63)71-45-21-9-3-10-22-45/h1-40H.
What are the key properties of 5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 953.14 g/mol, XLogP of 18.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-diphenoxy-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 155467227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).