5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C48H50NO2PS — CID 134317324

IUPAC5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

SMILESCC(C)(C)c1cc2c3c(c1)Oc1cc(C(C)(C)C)cc4c1P3(=S)c1c(cc(C(C)(C)C)cc1N4c1c3ccccc3c(C(C)(C)C)c3ccccc13)O2

InChIInChI=1S/C48H50NO2PS/c1-45(2,3)27-21-34-42-36(23-27)50-38-25-29(47(7,8)9)26-39-44(38)52(42,53)43-35(22-28(46(4,5)6)24-37(43)51-39)49(34)41-32-19-15-13-17-30(32)40(48(10,11)12)31-18-14-16-20-33(31)41/h13-26H,1-12H3

InChIKeyAQWHKSGHXWXBFW-UHFFFAOYSA-N

MW735.97 g/mol

LogP12.93

Rot. Bonds1

About 5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 134317324) has the molecular formula C48H50NO2PS and a molecular weight of 735.97 g/mol. Its IUPAC name is 5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name	5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID	134317324
Molecular Formula	C48H50NO2PS
Molecular Weight	735.97 g/mol
Exact Mass	735.33
IUPAC Name	5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILES	CC(C)(C)c1cc2c3c(c1)Oc1cc(C(C)(C)C)cc4c1P3(=S)c1c(cc(C(C)(C)C)cc1N4c1c3ccccc3c(C(C)(C)C)c3ccccc13)O2
InChI	InChI=1S/C48H50NO2PS/c1-45(2,3)27-21-34-42-36(23-27)50-38-25-29(47(7,8)9)26-39-44(38)52(42,53)43-35(22-28(46(4,5)6)24-37(43)51-39)49(34)41-32-19-15-13-17-30(32)40(48(10,11)12)31-18-14-16-20-33(31)41/h13-26H,1-12H3
InChIKey	AQWHKSGHXWXBFW-UHFFFAOYSA-N
XLogP	12.93
TPSA	21.70 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	1
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.97
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 134317324) is 5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc2c3c(c1)Oc1cc(C(C)(C)C)cc4c1P3(=S)c1c(cc(C(C)(C)C)cc1N4c1c3ccccc3c(C(C)(C)C)c3ccccc13)O2.

What is the InChIKey of 5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is AQWHKSGHXWXBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50NO2PS/c1-45(2,3)27-21-34-42-36(23-27)50-38-25-29(47(7,8)9)26-39-44(38)52(42,53)43-35(22-28(46(4,5)6)24-37(43)51-39)49(34)41-32-19-15-13-17-30(32)40(48(10,11)12)31-18-14-16-20-33(31)41/h13-26H,1-12H3.

What are the key properties of 5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 735.97 g/mol, XLogP of 12.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 134317324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).