4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene

C61H37N2OP — CID 134453885

IUPAC4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene
SMILESO=P(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2c(ccc3cc(-c4cccc5nc6c7c8ccccc8ccc7c7cc8ccccc8cc7n6c45)ccc32)c1
InChIInChI=1S/C61H37N2OP/c64-65(48-26-22-38-10-1-3-13-41(38)33-48,49-27-23-39-11-2-4-14-42(39)34-49)50-28-31-52-47(35-50)21-20-45-32-46(25-29-51(45)52)54-18-9-19-57-60(54)63-58-37-44-16-6-5-15-43(44)36-56(58)55-30-24-40-12-7-8-17-53(40)59(55)61(63)62-57/h1-37H
InChIKeyKUJASYFFUSOVAW-UHFFFAOYSA-N
MW844.95 g/mol
LogP15.02
Rot. Bonds4

About 4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene

4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene (PubChem CID 134453885) has the molecular formula C61H37N2OP and a molecular weight of 844.95 g/mol. Its IUPAC name is 4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene.

Molecular Properties

Compound Name4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene
PubChem CID134453885
Molecular FormulaC61H37N2OP
Molecular Weight844.95 g/mol
Exact Mass844.26
IUPAC Name4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene
SMILESO=P(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2c(ccc3cc(-c4cccc5nc6c7c8ccccc8ccc7c7cc8ccccc8cc7n6c45)ccc32)c1
InChIInChI=1S/C61H37N2OP/c64-65(48-26-22-38-10-1-3-13-41(38)33-48,49-27-23-39-11-2-4-14-42(39)34-49)50-28-31-52-47(35-50)21-20-45-32-46(25-29-51(45)52)54-18-9-19-57-60(54)63-58-37-44-16-6-5-15-43(44)36-56(58)55-30-24-40-12-7-8-17-53(40)59(55)61(63)62-57/h1-37H
InChIKeyKUJASYFFUSOVAW-UHFFFAOYSA-N
XLogP15.02
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.95
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene?
The IUPAC name of 4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene (CID 134453885) is 4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene.
What is the SMILES notation for 4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene?
The canonical SMILES for 4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene is O=P(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2c(ccc3cc(-c4cccc5nc6c7c8ccccc8ccc7c7cc8ccccc8cc7n6c45)ccc32)c1.
What is the InChIKey of 4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene?
The InChIKey is KUJASYFFUSOVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N2OP/c64-65(48-26-22-38-10-1-3-13-41(38)33-48,49-27-23-39-11-2-4-14-42(39)34-49)50-28-31-52-47(35-50)21-20-45-32-46(25-29-51(45)52)54-18-9-19-57-60(54)63-58-37-44-16-6-5-15-43(44)36-56(58)55-30-24-40-12-7-8-17-53(40)59(55)61(63)62-57/h1-37H.
What are the key properties of 4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene?
4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene has a molecular weight of 844.95 g/mol, XLogP of 15.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-dinaphthalen-2-ylphosphorylphenanthren-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene is sourced from PubChem (CID 134453885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).