13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene

C54H49P — CID 142046152

IUPAC13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene
SMILESCCc1ccc2c(c1-c1c(CC(C)c3ccccc3P3Cc4ccc5c(c4-c4c(ccc6ccccc46)C3)=CC(C)CC=5)ccc3ccccc13)C=CCC2
InChIInChI=1S/C54H49P/c1-4-37-23-24-38-13-5-8-17-46(38)51(37)52-42(28-25-39-14-6-9-18-47(39)52)32-36(3)45-16-11-12-20-50(45)55-33-43-29-26-40-15-7-10-19-48(40)53(43)54-44(34-55)30-27-41-22-21-35(2)31-49(41)54/h6-12,14-20,22-31,35-36H,4-5,13,21,32-34H2,1-3H3
InChIKeyYRTQRCKBZLSSBE-UHFFFAOYSA-N
MW728.96 g/mol
LogP12.62
Rot. Bonds6

About 13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene

13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene (PubChem CID 142046152) has the molecular formula C54H49P and a molecular weight of 728.96 g/mol. Its IUPAC name is 13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene.

Molecular Properties

Compound Name13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene
PubChem CID142046152
Molecular FormulaC54H49P
Molecular Weight728.96 g/mol
Exact Mass728.36
IUPAC Name13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene
SMILESCCc1ccc2c(c1-c1c(CC(C)c3ccccc3P3Cc4ccc5c(c4-c4c(ccc6ccccc46)C3)=CC(C)CC=5)ccc3ccccc13)C=CCC2
InChIInChI=1S/C54H49P/c1-4-37-23-24-38-13-5-8-17-46(38)51(37)52-42(28-25-39-14-6-9-18-47(39)52)32-36(3)45-16-11-12-20-50(45)55-33-43-29-26-40-15-7-10-19-48(40)53(43)54-44(34-55)30-27-41-22-21-35(2)31-49(41)54/h6-12,14-20,22-31,35-36H,4-5,13,21,32-34H2,1-3H3
InChIKeyYRTQRCKBZLSSBE-UHFFFAOYSA-N
XLogP12.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.96
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene with MolForge

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Related Compounds

13-[2-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 123315787
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CID 175958969
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ethane;9-ethyl-2-methyl-2,3-dihydroanthracene
CID 143572983
3-ethyl-2,3-dihydrophenanthrene
CID 174946736
N,N-diethyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 11280547
pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
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2-(2-methyl-2,3-dihydroanthracen-9-yl)acetaldehyde
CID 145016291
13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene
CID 155395715
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 11954527
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Frequently Asked Questions

What is the IUPAC name of 13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene?
The IUPAC name of 13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene (CID 142046152) is 13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene.
What is the SMILES notation for 13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene?
The canonical SMILES for 13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene is CCc1ccc2c(c1-c1c(CC(C)c3ccccc3P3Cc4ccc5c(c4-c4c(ccc6ccccc46)C3)=CC(C)CC=5)ccc3ccccc13)C=CCC2.
What is the InChIKey of 13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene?
The InChIKey is YRTQRCKBZLSSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49P/c1-4-37-23-24-38-13-5-8-17-46(38)51(37)52-42(28-25-39-14-6-9-18-47(39)52)32-36(3)45-16-11-12-20-50(45)55-33-43-29-26-40-15-7-10-19-48(40)53(43)54-44(34-55)30-27-41-22-21-35(2)31-49(41)54/h6-12,14-20,22-31,35-36H,4-5,13,21,32-34H2,1-3H3.
What are the key properties of 13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene?
13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene has a molecular weight of 728.96 g/mol, XLogP of 12.62, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene is sourced from PubChem (CID 142046152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).