9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole

C42H24NO2PS — CID 144879448

About 9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole

9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole (PubChem CID 144879448) has the molecular formula C42H24NO2PS and a molecular weight of 637.70 g/mol. Its IUPAC name is 9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole
• PubChem CID: 144879448
• Molecular Formula: C42H24NO2PS
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.13
• IUPAC Name: 9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole
• SMILES: c1ccc2c(c1)Oc1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc3c1P2c1ccc2sc4ccccc4c2c1O3
• InChI: InChI=1S/C42H24NO2PS/c1-4-12-31-28(9-1)29-10-2-5-13-32(29)43(31)27-19-17-25(18-20-27)26-23-34-42-35(24-26)45-41-37(46(42)36-15-7-6-14-33(36)44-34)21-22-39-40(41)30-11-3-8-16-38(30)47-39/h1-24H
• InChIKey: YVENXLGEXZGAPV-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 23.39 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole?

The IUPAC name of 9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole (CID 144879448) is 9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole.

What is the SMILES notation for 9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole?

The canonical SMILES for 9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole is c1ccc2c(c1)Oc1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc3c1P2c1ccc2sc4ccccc4c2c1O3.

What is the InChIKey of 9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole?

The InChIKey is YVENXLGEXZGAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24NO2PS/c1-4-12-31-28(9-1)29-10-2-5-13-32(29)43(31)27-19-17-25(18-20-27)26-23-34-42-35(24-26)45-41-37(46(42)36-15-7-6-14-33(36)44-34)21-22-39-40(41)30-11-3-8-16-38(30)47-39/h1-24H.

What are the key properties of 9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole?

9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole has a molecular weight of 637.70 g/mol, XLogP of 10.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(15,21-dioxa-6-thia-1-phosphaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22,24,26-dodecaen-18-yl)phenyl]carbazole is sourced from PubChem (CID 144879448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).