cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine

C50H44N2P2 — CID 101184623

IUPACcis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine
SMILESc1ccc2c3c(ccc2c1)CP(N[C@H]1CCCC[C@H]1NP1Cc2ccc4ccccc4c2-c2c(ccc4ccccc24)C1)Cc1ccc2ccccc2c1-3
InChIInChI=1S/C50H44N2P2/c1-5-15-41-33(11-1)21-25-37-29-53(30-38-26-22-34-12-2-6-16-42(34)48(38)47(37)41)51-45-19-9-10-20-46(45)52-54-31-39-27-23-35-13-3-7-17-43(35)49(39)50-40(32-54)28-24-36-14-4-8-18-44(36)50/h1-8,11-18,21-28,45-46,51-52H,9-10,19-20,29-32H2/t45-,46+
InChIKeySAISJJYBIXDEGJ-QWKHHPMFSA-N
MW734.86 g/mol
LogP13.65
Rot. Bonds4

About cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine

cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine (PubChem CID 101184623) has the molecular formula C50H44N2P2 and a molecular weight of 734.86 g/mol. Its IUPAC name is cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine
PubChem CID101184623
Molecular FormulaC50H44N2P2
Molecular Weight734.86 g/mol
Exact Mass734.30
IUPAC Namecis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine
SMILESc1ccc2c3c(ccc2c1)CP(N[C@H]1CCCC[C@H]1NP1Cc2ccc4ccccc4c2-c2c(ccc4ccccc24)C1)Cc1ccc2ccccc2c1-3
InChIInChI=1S/C50H44N2P2/c1-5-15-41-33(11-1)21-25-37-29-53(30-38-26-22-34-12-2-6-16-42(34)48(38)47(37)41)51-45-19-9-10-20-46(45)52-54-31-39-27-23-35-13-3-7-17-43(35)49(39)50-40(32-54)28-24-36-14-4-8-18-44(36)50/h1-8,11-18,21-28,45-46,51-52H,9-10,19-20,29-32H2/t45-,46+
InChIKeySAISJJYBIXDEGJ-QWKHHPMFSA-N
XLogP13.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 513.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 2801713
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
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
5-methylbenzo[b]phosphindole;13-methyl-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 158966433
13-(2,3,4,5,6-pentadeuteriophenyl)-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 12990043
bis(13-cyclopenta-2,4-dien-1-yl-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);iron
CID 170907168
13-methyl-13-silapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 100921438
2-cyclohexylsulfinyl-1-(2-cyclohexylsulfinylnaphthalen-1-yl)naphthalene
CID 102361074
(12S)-12-benzyl-13-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 101372626
(Z)-N-[(Z)-2,3-dihydro-1H-phenanthren-4-ylideneamino]-2,3-dihydro-1H-phenanthren-4-imine
CID 6152349
13,13-diiodo-13λ4-tellurapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134881865
13λ4-selenapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 10523489

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine?
The IUPAC name of cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine (CID 101184623) is cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine?
The canonical SMILES for cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine is c1ccc2c3c(ccc2c1)CP(N[C@H]1CCCC[C@H]1NP1Cc2ccc4ccccc4c2-c2c(ccc4ccccc24)C1)Cc1ccc2ccccc2c1-3.
What is the InChIKey of cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine?
The InChIKey is SAISJJYBIXDEGJ-QWKHHPMFSA-N. The full InChI is InChI=1S/C50H44N2P2/c1-5-15-41-33(11-1)21-25-37-29-53(30-38-26-22-34-12-2-6-16-42(34)48(38)47(37)41)51-45-19-9-10-20-46(45)52-54-31-39-27-23-35-13-3-7-17-43(35)49(39)50-40(32-54)28-24-36-14-4-8-18-44(36)50/h1-8,11-18,21-28,45-46,51-52H,9-10,19-20,29-32H2/t45-,46+.
What are the key properties of cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine?
cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine has a molecular weight of 734.86 g/mol, XLogP of 13.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-N,2-N-bis(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-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 101184623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).